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ANALYTICONDISCOVERY-ZINC04147487

 MMsINC code: MMs00029017
Type: Neutral
Formula: C34H30N4O2
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)c3ccc(cc3)-c3ccccc3)C2)=CC=C1NCc1cc2
c(nc1)cccc2
InChI:   InChI=1/C34H30N4O2/c39-33(27-12-10-26(11-13-27)25-6-2-1-3-7-25)37-20-24-17-29(22-37)32-15-14-31(34(40)38(32)21-24)36-19-23-16-28-8-4-5-9-30(28)35-18-23/h1-16,18,24,29,36H,17,19-22H2/t24-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.64 g/mol  logS: -7.6652  SlogP: 5.6599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680194  Sterimol/B1: 2.45604  Sterimol/B2: 3.6123  Sterimol/B3: 5.10795
  Sterimol/B4: 13.2263  Sterimol/L: 19.1503 
 
 Surface and Volume Properties
  Accessible surface: 819.763  Positive charged surface: 501.231  Negative charged surface: 303.443  Volume: 509.875
  Hydrophobic surface: 730.292  Hydrophilic surface: 89.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.