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CHEMDIV-ZINC06768554

 MMsINC code: MMs01017973
Type: Neutral
Formula: C20H23N5
SMILES:   n12ncc(c1NC(c1cc(ccc1)C)=C2NC1CCC(CC1)C)C#N
InChI:   InChI=1/C20H23N5/c1-13-6-8-17(9-7-13)23-20-18(15-5-3-4-14(2)10-15)24-19-16(11-21)12-22-25(19)20/h3-5,10,12-13,17,23-24H,6-9H2,1-2H3/t13-,17+

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Potential Energy
Epot(MMFF94)=119.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.439 g/mol  logS: -5.01042  SlogP: 3.9403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164445  Sterimol/B1: 2.63443  Sterimol/B2: 2.82285  Sterimol/B3: 5.2287
  Sterimol/B4: 10.7416  Sterimol/L: 13.0503 
 
 Surface and Volume Properties
  Accessible surface: 603.591  Positive charged surface: 407.763  Negative charged surface: 195.829  Volume: 338.375
  Hydrophobic surface: 475.712  Hydrophilic surface: 127.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.