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CHEMBRIDGE-ZINC00754584

 MMsINC code: MMs00643508
Type: Ionized
Formula: C22H27N4O3+
SMILES:   Oc1ccc2c(n(c(\C=C/N(C)C)c2[N+](=O)[O-])-c2ccc(cc2)C)c1C[NH+]
(C)C
InChI:   InChI=1/C22H26N4O3/c1-15-6-8-16(9-7-15)25-19(12-13-23(2)3)22(26(28)29)17-10-11-20(27)18(21(17)25)14-24(4)5/h6-13,27H,14H2,1-5H3/p+1/b13-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -4.43885  SlogP: 2.99592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284874  Sterimol/B1: 2.33978  Sterimol/B2: 3.68318  Sterimol/B3: 5.67355
  Sterimol/B4: 10.5997  Sterimol/L: 13.3679 
 
 Surface and Volume Properties
  Accessible surface: 628.166  Positive charged surface: 455.032  Negative charged surface: 170.416  Volume: 394
  Hydrophobic surface: 488.359  Hydrophilic surface: 139.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00643505
CHEMBRIDGE-ZINC00754584