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COMGENEX-ZINC00746513

 MMsINC code: MMs01127107
Type: Neutral
Formula: C27H37N3O2
SMILES:   O=C(NC(C)C)c1cc(NC(=O)CC(C)C)ccc1N1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C27H37N3O2/c1-19(2)16-26(31)29-23-10-11-25(24(18-23)27(32)28-20(3)4)30-14-12-22(13-15-30)17-21-8-6-5-7-9-21/h5-11,18-20,22H,12-17H2,1-4H3,(H,28,32)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.612 g/mol  logS: -6.32603  SlogP: 5.26847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577687  Sterimol/B1: 3.41111  Sterimol/B2: 3.79618  Sterimol/B3: 5.1857
  Sterimol/B4: 8.45295  Sterimol/L: 21.577 
 
 Surface and Volume Properties
  Accessible surface: 792.696  Positive charged surface: 559.696  Negative charged surface: 233  Volume: 460
  Hydrophobic surface: 650.805  Hydrophilic surface: 141.891
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.