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COMGENEX-ZINC04911002

 MMsINC code: MMs01167350
Type: Neutral
Formula: C27H35N3O2
SMILES:   O=C1N(c2ccc(cc2C)C)C(=Nc2c1cccc2)C(N(C(=O)CCCCCC)CC)C
InChI:   InChI=1/C27H35N3O2/c1-6-8-9-10-15-25(31)29(7-2)21(5)26-28-23-14-12-11-13-22(23)27(32)30(26)24-17-16-19(3)18-20(24)4/h11-14,16-18,21H,6-10,15H2,1-5H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.596 g/mol  logS: -7.53472  SlogP: 6.20124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122622  Sterimol/B1: 3.41444  Sterimol/B2: 5.29398  Sterimol/B3: 6.11273
  Sterimol/B4: 8.36314  Sterimol/L: 19.1239 
 
 Surface and Volume Properties
  Accessible surface: 732.553  Positive charged surface: 489.592  Negative charged surface: 242.961  Volume: 454.375
  Hydrophobic surface: 635.609  Hydrophilic surface: 96.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.