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COMGENEX-ZINC04190274

 MMsINC code: MMs01130375
Type: Neutral
Formula: C27H37N3O2
SMILES:   O=C(NC(CC)C)c1cc(NC(=O)c2ccc(cc2)C(C)(C)C)ccc1N1CCCCC1
InChI:   InChI=1/C27H37N3O2/c1-6-19(2)28-26(32)23-18-22(14-15-24(23)30-16-8-7-9-17-30)29-25(31)20-10-12-21(13-11-20)27(3,4)5/h10-15,18-19H,6-9,16-17H2,1-5H3,(H,28,32)(H,29,31)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.612 g/mol  logS: -7.05833  SlogP: 5.755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475778  Sterimol/B1: 2.09662  Sterimol/B2: 2.57166  Sterimol/B3: 5.53258
  Sterimol/B4: 10.2288  Sterimol/L: 20.1938 
 
 Surface and Volume Properties
  Accessible surface: 787.547  Positive charged surface: 549.747  Negative charged surface: 237.8  Volume: 456.75
  Hydrophobic surface: 632.543  Hydrophilic surface: 155.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.