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ANALYTICONDISCOVERY-ZINC04237336

 MMsINC code: MMs00033281
Type: Ionized
Formula: C24H23N4O2+
SMILES:   o1c2c(cc1C[NH+]1CC3CC(CN4C3=CC=C(c3cncnc3)C4=O)C1)cccc2
InChI:   InChI=1/C24H22N4O2/c29-24-21(19-9-25-15-26-10-19)5-6-22-18-7-16(12-28(22)24)11-27(13-18)14-20-8-17-3-1-2-4-23(17)30-20/h1-6,8-10,15-16,18H,7,11-14H2/p+1/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.474 g/mol  logS: -5.13541  SlogP: 2.3335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195775  Sterimol/B1: 2.57111  Sterimol/B2: 3.91558  Sterimol/B3: 4.33605
  Sterimol/B4: 10.2723  Sterimol/L: 14.4068 
 
 Surface and Volume Properties
  Accessible surface: 648.08  Positive charged surface: 457.811  Negative charged surface: 186.381  Volume: 384.25
  Hydrophobic surface: 526.813  Hydrophilic surface: 121.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00033280
ANALYTICONDISCOVERY-ZINC04237336