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COMGENEX-ZINC04406359

 MMsINC code: MMs01136442
Type: Neutral
Formula: C27H35N3O2
SMILES:   O(CC)c1ccc(NC(=O)N(Cc2n(ccc2)Cc2cc(ccc2)C)CCCCC)cc1
InChI:   InChI=1/C27H35N3O2/c1-4-6-7-17-30(27(31)28-24-13-15-26(16-14-24)32-5-2)21-25-12-9-18-29(25)20-23-11-8-10-22(3)19-23/h8-16,18-19H,4-7,17,20-21H2,1-3H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.596 g/mol  logS: -5.75908  SlogP: 7.00062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110018  Sterimol/B1: 2.50219  Sterimol/B2: 4.49627  Sterimol/B3: 5.24396
  Sterimol/B4: 12.3651  Sterimol/L: 20.7283 
 
 Surface and Volume Properties
  Accessible surface: 818.407  Positive charged surface: 548.149  Negative charged surface: 270.258  Volume: 461.5
  Hydrophobic surface: 718.081  Hydrophilic surface: 100.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.