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NCID-ZINC06003672

 MMsINC code: MMs02515043
Type: Neutral
Formula: C34H31N3O3
SMILES:   O(Cc1ccccc1)c1ccc(cc1)\C=C\C(=O)NCc1ccc(cc1)C(=O)NCCc1c2c([n
H]c1)cccc2
InChI:   InChI=1/C34H31N3O3/c38-33(19-14-25-12-17-30(18-13-25)40-24-27-6-2-1-3-7-27)37-22-26-10-15-28(16-11-26)34(39)35-21-20-29-23-36-32-9-5-4-8-31(29)32/h1-19,23,36H,20-22,24H2,(H,35,39)(H,37,38)/b19-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 529.64 g/mol  logS: -7.88841  SlogP: 6.58177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154049  Sterimol/B1: 2.32817  Sterimol/B2: 3.5881  Sterimol/B3: 4.15328
  Sterimol/B4: 10.0271  Sterimol/L: 30.2784 
 
 Surface and Volume Properties
  Accessible surface: 956.676  Positive charged surface: 541.513  Negative charged surface: 410.601  Volume: 530.25
  Hydrophobic surface: 800.146  Hydrophilic surface: 156.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.