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PUBCHEM-ZINC05642790

 MMsINC code: MMs03332789
Type: Neutral
Formula: C20H24N6O2
SMILES:   O=C1N=C(N=C2N(NN=C12)Cc1ccccc1)C1CCCN(C1)C(=O)CCC
InChI:   InChI=1/C20H24N6O2/c1-2-7-16(27)25-11-6-10-15(13-25)18-21-19-17(20(28)22-18)23-24-26(19)12-14-8-4-3-5-9-14/h3-5,8-9,15,24H,2,6-7,10-13H2,1H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=84.3763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.452 g/mol  logS: -4.30462  SlogP: 2.0051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612064  Sterimol/B1: 2.72532  Sterimol/B2: 4.37696  Sterimol/B3: 5.0643
  Sterimol/B4: 6.45341  Sterimol/L: 19.4499 
 
 Surface and Volume Properties
  Accessible surface: 654.353  Positive charged surface: 436.352  Negative charged surface: 218.001  Volume: 363.375
  Hydrophobic surface: 455.691  Hydrophilic surface: 198.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.