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CHEMDIV-ZINC06768742

 MMsINC code: MMs01018143
Type: Neutral
Formula: C22H27N5
SMILES:   n12ncc(c1NC(c1ccc(cc1)CC)=C2NC1CCCC(C)C1C)C#N
InChI:   InChI=1/C22H27N5/c1-4-16-8-10-17(11-9-16)20-22(25-19-7-5-6-14(2)15(19)3)27-21(26-20)18(12-23)13-24-27/h8-11,13-15,19,25-26H,4-7H2,1-3H3/t14-,15+,19-/m1/s1

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Potential Energy
Epot(MMFF94)=129.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.493 g/mol  logS: -5.72741  SlogP: 4.44025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151  Sterimol/B1: 3.86935  Sterimol/B2: 4.96717  Sterimol/B3: 5.44857
  Sterimol/B4: 9.98855  Sterimol/L: 14.169 
 
 Surface and Volume Properties
  Accessible surface: 644.846  Positive charged surface: 432.523  Negative charged surface: 212.324  Volume: 374.5
  Hydrophobic surface: 475.829  Hydrophilic surface: 169.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.