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CHEMBLOCK-ZINC04117515

MMsINC code: MMs00542612

Type: Neutral
Formula: C20H22N4O3
SMILES:   O=C(N1CCN(CC1)c1cc(NC2CC2)c([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C20H22N4O3/c25-20(15-4-2-1-3-5-15)23-12-10-22(11-13-23)17-8-9-19(24(26)27)18(14-17)21-16-6-7-16/h1-5,8-9,14,16,21H,6-7,10-13H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=202.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.421 g/mol  logS: -4.43468  SlogP: 3.1315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635332  Sterimol/B1: 2.87427  Sterimol/B2: 3.31345  Sterimol/B3: 4.82642
  Sterimol/B4: 7.38258  Sterimol/L: 16.2908 
 
 Surface and Volume Properties
  Accessible surface: 630.855  Positive charged surface: 368.624  Negative charged surface: 262.231  Volume: 346
  Hydrophobic surface: 458.185  Hydrophilic surface: 172.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.