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NCID-ZINC00839176

 MMsINC code: MMs02217924
Type: Neutral
Formula: C27H17N3O2
SMILES:   O=C1N(Cc2ccccc2)C(=O)c2c1c1c3c([nH]c1c1[nH]c4c(c12)cccc4)ccc
c3
InChI:   InChI=1/C27H17N3O2/c31-26-22-20-16-10-4-6-12-18(16)28-24(20)25-21(17-11-5-7-13-19(17)29-25)23(22)27(32)30(26)14-15-8-2-1-3-9-15/h1-13,28-29H,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.452 g/mol  logS: -7.97579  SlogP: 6.0182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776872  Sterimol/B1: 2.34978  Sterimol/B2: 5.4963  Sterimol/B3: 7.74773
  Sterimol/B4: 7.75656  Sterimol/L: 14.104 
 
 Surface and Volume Properties
  Accessible surface: 652.209  Positive charged surface: 341.28  Negative charged surface: 286.981  Volume: 388.375
  Hydrophobic surface: 564.375  Hydrophilic surface: 87.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.