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IBS-ZINC05207320

 MMsINC code: MMs01930431
Type: Ionized
Formula: C21H24N5O3+
SMILES:   O=C(Nc1cc2nc(n(c2cc1)C)CC[NH+]1CCCC1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C21H23N5O3/c1-24-19-8-7-16(22-21(27)15-5-4-6-17(13-15)26(28)29)14-18(19)23-20(24)9-12-25-10-2-3-11-25/h4-8,13-14H,2-3,9-12H2,1H3,(H,22,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.455 g/mol  logS: -4.75154  SlogP: 2.31417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256696  Sterimol/B1: 2.26603  Sterimol/B2: 2.92849  Sterimol/B3: 4.25332
  Sterimol/B4: 8.24783  Sterimol/L: 21.8427 
 
 Surface and Volume Properties
  Accessible surface: 684.283  Positive charged surface: 442.467  Negative charged surface: 241.816  Volume: 377
  Hydrophobic surface: 522.371  Hydrophilic surface: 161.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01930430
IBS-ZINC05207320