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COMGENEX-ZINC06707394

 MMsINC code: MMs01189548
Type: Neutral
Formula: C22H27N3O2
SMILES:   O=C(N(Cc1cccnc1)CCCc1ccccc1)C1N(CCC1)C(=O)C
InChI:   InChI=1/C22H27N3O2/c1-18(26)25-15-7-12-21(25)22(27)24(17-20-10-5-13-23-16-20)14-6-11-19-8-3-2-4-9-19/h2-5,8-10,13,16,21H,6-7,11-12,14-15,17H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -2.82434  SlogP: 3.32027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12588  Sterimol/B1: 2.56241  Sterimol/B2: 3.19598  Sterimol/B3: 6.32374
  Sterimol/B4: 9.20521  Sterimol/L: 16.3212 
 
 Surface and Volume Properties
  Accessible surface: 660.858  Positive charged surface: 443.129  Negative charged surface: 217.73  Volume: 374
  Hydrophobic surface: 599.122  Hydrophilic surface: 61.736
 
 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.