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NCID-ZINC04976506

 MMsINC code: MMs02423350
Type: Neutral
Formula: C30H32N4O4
SMILES:   O(C)c1cc(OC)ccc1C1N(CCCN1C(C#N)c1ccccc1OC)C(C#N)c1ccccc1OC
InChI:   InChI=1/C30H32N4O4/c1-35-21-14-15-24(29(18-21)38-4)30-33(25(19-31)22-10-5-7-12-27(22)36-2)16-9-17-34(30)26(20-32)23-11-6-8-13-28(23)37-3/h5-8,10-15,18,25-26,30H,9,16-17H2,1-4H3/t25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.61 g/mol  logS: -5.87762  SlogP: 5.54357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174321  Sterimol/B1: 2.38784  Sterimol/B2: 4.74095  Sterimol/B3: 6.11285
  Sterimol/B4: 11.3887  Sterimol/L: 16.8285 
 
 Surface and Volume Properties
  Accessible surface: 782.355  Positive charged surface: 563.573  Negative charged surface: 218.782  Volume: 499
  Hydrophobic surface: 686.44  Hydrophilic surface: 95.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  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.