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NCID-ZINC01719593

 MMsINC code: MMs02344726
Type: Ionized
Formula: C22H30N7O2+
SMILES:   O=[N+]([O-])c1ccc(cc1)-c1nc2nc(N)cc(NC(CCC[NH+](CC)CC)C)c2nc
1
InChI:   InChI=1/C22H29N7O2/c1-4-28(5-2)12-6-7-15(3)25-18-13-20(23)27-22-21(18)24-14-19(26-22)16-8-10-17(11-9-16)29(30)31/h8-11,13-15H,4-7,12H2,1-3H3,(H3,23,25,26,27)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.529 g/mol  logS: -5.40824  SlogP: 2.6875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885399  Sterimol/B1: 2.48557  Sterimol/B2: 4.3549  Sterimol/B3: 4.88733
  Sterimol/B4: 10.6076  Sterimol/L: 20.1212 
 
 Surface and Volume Properties
  Accessible surface: 760.926  Positive charged surface: 506.057  Negative charged surface: 249.99  Volume: 421.375
  Hydrophobic surface: 468.146  Hydrophilic surface: 292.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02344725
NCID-ZINC01719593