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COMGENEX-ZINC06690551

 MMsINC code: MMs01185981
Type: Neutral
Formula: C24H33N3O2
SMILES:   O1CCCC1CN(C(=O)C1CCCC1)Cc1nccn1Cc1cc(ccc1C)C
InChI:   InChI=1/C24H33N3O2/c1-18-9-10-19(2)21(14-18)15-26-12-11-25-23(26)17-27(16-22-8-5-13-29-22)24(28)20-6-3-4-7-20/h9-12,14,20,22H,3-8,13,15-17H2,1-2H3/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=97.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.547 g/mol  logS: -4.50513  SlogP: 4.77884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232506  Sterimol/B1: 2.35758  Sterimol/B2: 3.73565  Sterimol/B3: 7.69041
  Sterimol/B4: 9.47648  Sterimol/L: 15.7406 
 
 Surface and Volume Properties
  Accessible surface: 688.718  Positive charged surface: 512.405  Negative charged surface: 176.313  Volume: 408.875
  Hydrophobic surface: 641.639  Hydrophilic surface: 47.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.