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COMGENEX-ZINC06690101

 MMsINC code: MMs01185353
Type: Neutral
Formula: C22H32N4O2
SMILES:   O1CCCC1CN(Cc1nccn1Cc1cc(ccc1C)C)C(=O)NCCC
InChI:   InChI=1/C22H32N4O2/c1-4-9-24-22(27)26(15-20-6-5-12-28-20)16-21-23-10-11-25(21)14-19-13-17(2)7-8-18(19)3/h7-8,10-11,13,20H,4-6,9,12,14-16H2,1-3H3,(H,24,27)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=63.3753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.524 g/mol  logS: -3.53603  SlogP: 4.18164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125228  Sterimol/B1: 4.20158  Sterimol/B2: 4.87433  Sterimol/B3: 4.87434
  Sterimol/B4: 7.44206  Sterimol/L: 17.7659 
 
 Surface and Volume Properties
  Accessible surface: 682.504  Positive charged surface: 501.663  Negative charged surface: 180.842  Volume: 398
  Hydrophobic surface: 589.922  Hydrophilic surface: 92.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.