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COMGENEX-ZINC04187346

 MMsINC code: MMs01130296
Type: Neutral
Formula: C27H37N3O2
SMILES:   O=C(NCC(C)C)c1cc(NC(=O)c2ccc(cc2)CCCCC)ccc1N1CCCC1
InChI:   InChI=1/C27H37N3O2/c1-4-5-6-9-21-10-12-22(13-11-21)26(31)29-23-14-15-25(30-16-7-8-17-30)24(18-23)27(32)28-19-20(2)3/h10-15,18,20H,4-9,16-17,19H2,1-3H3,(H,28,32)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.612 g/mol  logS: -7.24634  SlogP: 5.65757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359862  Sterimol/B1: 2.55082  Sterimol/B2: 5.01942  Sterimol/B3: 5.95284
  Sterimol/B4: 7.72997  Sterimol/L: 22.2658 
 
 Surface and Volume Properties
  Accessible surface: 827.035  Positive charged surface: 593.279  Negative charged surface: 233.756  Volume: 461
  Hydrophobic surface: 685.571  Hydrophilic surface: 141.464
 
 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.