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CHEMBRIDGE-ZINC04981010

 MMsINC code: MMs00818336
Type: Neutral
Formula: C21H26N4O2
SMILES:   O=[N+]([O-])c1ccc(N2CCN(CC2)C\C=C\c2ccc(N(C)C)cc2)cc1
InChI:   InChI=1/C21H26N4O2/c1-22(2)19-7-5-18(6-8-19)4-3-13-23-14-16-24(17-15-23)20-9-11-21(12-10-20)25(26)27/h3-12H,13-17H2,1-2H3/b4-3+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.465 g/mol  logS: -4.35038  SlogP: 3.4962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507021  Sterimol/B1: 2.86845  Sterimol/B2: 4.09763  Sterimol/B3: 4.49311
  Sterimol/B4: 6.1642  Sterimol/L: 21.1507 
 
 Surface and Volume Properties
  Accessible surface: 667.033  Positive charged surface: 450.006  Negative charged surface: 217.027  Volume: 366.125
  Hydrophobic surface: 557.751  Hydrophilic surface: 109.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00818337
CHEMBRIDGE-ZINC04981010