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CHEMDIV-ZINC04733412

 MMsINC code: MMs00945751
Type: Neutral
Formula: C28H30N4O4
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)N1CCN(CC1)c1ccccc1)c1cccn
c1
InChI:   InChI=1/C28H30N4O4/c1-30-26(19-8-7-11-29-18-19)25(21-16-23(35-2)24(36-3)17-22(21)27(30)33)28(34)32-14-12-31(13-15-32)20-9-5-4-6-10-20/h4-11,16-18,25-26H,12-15H2,1-3H3/t25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.572 g/mol  logS: -4.03114  SlogP: 3.4536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175844  Sterimol/B1: 2.30026  Sterimol/B2: 5.21074  Sterimol/B3: 6.28878
  Sterimol/B4: 8.41155  Sterimol/L: 19.7691 
 
 Surface and Volume Properties
  Accessible surface: 757.848  Positive charged surface: 558.223  Negative charged surface: 199.624  Volume: 463.625
  Hydrophobic surface: 668.988  Hydrophilic surface: 88.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.