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COMGENEX-ZINC06696553

 MMsINC code: MMs01188329
Type: Neutral
Formula: C20H28N4O2
SMILES:   O1CCCC1CN(Cc1nccn1Cc1ccccc1C)C(=O)NCC
InChI:   InChI=1/C20H28N4O2/c1-3-21-20(25)24(14-18-9-6-12-26-18)15-19-22-10-11-23(19)13-17-8-5-4-7-16(17)2/h4-5,7-8,10-11,18H,3,6,9,12-15H2,1-2H3,(H,21,25)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=62.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.47 g/mol  logS: -2.86034  SlogP: 3.48312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101215  Sterimol/B1: 3.60304  Sterimol/B2: 4.04386  Sterimol/B3: 4.04873
  Sterimol/B4: 7.74567  Sterimol/L: 16.0705 
 
 Surface and Volume Properties
  Accessible surface: 631.539  Positive charged surface: 455.142  Negative charged surface: 176.397  Volume: 364.25
  Hydrophobic surface: 539.525  Hydrophilic surface: 92.014
 
 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.