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COMGENEX-ZINC06677705

 MMsINC code: MMs01180210
Type: Neutral
Formula: C24H27N3O2
SMILES:   O(C(C(=O)N(Cc1nccn1C)C1CCCc2c1cccc2)c1ccccc1)C
InChI:   InChI=1/C24H27N3O2/c1-26-16-15-25-22(26)17-27(21-14-8-12-18-9-6-7-13-20(18)21)24(28)23(29-2)19-10-4-3-5-11-19/h3-7,9-11,13,15-16,21,23H,8,12,14,17H2,1-2H3/t21-,23-/m1/s1

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Potential Energy
Epot(MMFF94)=124.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -4.33437  SlogP: 5.03057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293384  Sterimol/B1: 4.40005  Sterimol/B2: 4.7599  Sterimol/B3: 4.94357
  Sterimol/B4: 9.10893  Sterimol/L: 12.7269 
 
 Surface and Volume Properties
  Accessible surface: 624.942  Positive charged surface: 437.521  Negative charged surface: 187.421  Volume: 391.75
  Hydrophobic surface: 582.246  Hydrophilic surface: 42.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.