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CHEMDIV-ZINC07000478

 MMsINC code: MMs01069336
Type: Ionized
Formula: C22H31N4O+
SMILES:   O=C(NC1CCCC1)c1cnn(c1C1CC[NH2+]CC1)-c1c(cccc1C)C
InChI:   InChI=1/C22H30N4O/c1-15-6-5-7-16(2)20(15)26-21(17-10-12-23-13-11-17)19(14-24-26)22(27)25-18-8-3-4-9-18/h5-7,14,17-18,23H,3-4,8-13H2,1-2H3,(H,25,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.517 g/mol  logS: -3.31922  SlogP: 2.60234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181699  Sterimol/B1: 2.39066  Sterimol/B2: 2.8513  Sterimol/B3: 7.20499
  Sterimol/B4: 7.28747  Sterimol/L: 16.5971 
 
 Surface and Volume Properties
  Accessible surface: 630.388  Positive charged surface: 475.178  Negative charged surface: 155.209  Volume: 381
  Hydrophobic surface: 568.251  Hydrophilic surface: 62.137
 
 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:


MMs01069335
CHEMDIV-ZINC07000478