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NCID-ZINC01862873

 MMsINC code: MMs02374310
Type: Neutral
Formula: C33H29N3O2
SMILES:   O=C(NCCc1c2c([nH]c1)cccc2)c1ccc(cc1)CNC(=O)\C=C\c1ccc(cc1)-c
1ccccc1
InChI:   InChI=1/C33H29N3O2/c37-32(19-14-24-10-15-27(16-11-24)26-6-2-1-3-7-26)36-22-25-12-17-28(18-13-25)33(38)34-21-20-29-23-35-31-9-5-4-8-30(29)31/h1-19,23,35H,20-22H2,(H,34,38)(H,36,37)/b19-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.614 g/mol  logS: -8.49651  SlogP: 6.40337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011755  Sterimol/B1: 2.92133  Sterimol/B2: 3.44647  Sterimol/B3: 4.17832
  Sterimol/B4: 9.05926  Sterimol/L: 29.2551 
 
 Surface and Volume Properties
  Accessible surface: 893.439  Positive charged surface: 481.644  Negative charged surface: 396.157  Volume: 504.25
  Hydrophobic surface: 748.326  Hydrophilic surface: 145.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.