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COMGENEX-ZINC04827673

 MMsINC code: MMs01163936
Type: Neutral
Formula: C27H39N3O2
SMILES:   O=C(N(CC(=O)N(Cc1n(ccc1)C)CC(C)C)C1CCCCC1)c1ccc(cc1)CC
InChI:   InChI=1/C27H39N3O2/c1-5-22-13-15-23(16-14-22)27(32)30(24-10-7-6-8-11-24)20-26(31)29(18-21(2)3)19-25-12-9-17-28(25)4/h9,12-17,21,24H,5-8,10-11,18-20H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=305.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.628 g/mol  logS: -4.94068  SlogP: 5.67277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201694  Sterimol/B1: 3.16129  Sterimol/B2: 4.55377  Sterimol/B3: 6.84669
  Sterimol/B4: 7.53794  Sterimol/L: 17.1497 
 
 Surface and Volume Properties
  Accessible surface: 718.302  Positive charged surface: 497.235  Negative charged surface: 221.067  Volume: 458.125
  Hydrophobic surface: 593.155  Hydrophilic surface: 125.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.