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PUBCHEM-ZINC01702427

 MMsINC code: MMs02818829
Type: Neutral
Formula: C29H25N3O3
SMILES:   O(C)c1cc2c3c(n(c2cc1)CCCN1C(=O)c2c(cccc2)C1=O)c(c1c(cncc1)c3
C)C
InChI:   InChI=1/C29H25N3O3/c1-17-24-16-30-12-11-20(24)18(2)27-26(17)23-15-19(35-3)9-10-25(23)31(27)13-6-14-32-28(33)21-7-4-5-8-22(21)29(32)34/h4-5,7-12,15-16H,6,13-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.537 g/mol  logS: -7.26594  SlogP: 5.92084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103595  Sterimol/B1: 2.55388  Sterimol/B2: 5.47681  Sterimol/B3: 5.48429
  Sterimol/B4: 10.0628  Sterimol/L: 16.874 
 
 Surface and Volume Properties
  Accessible surface: 728.939  Positive charged surface: 450.048  Negative charged surface: 257.222  Volume: 443.25
  Hydrophobic surface: 629.656  Hydrophilic surface: 99.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.