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ASINEX-ZINC04858561

 MMsINC code: MMs00386205
Type: Ionized
Formula: C23H31N4O2+
SMILES:   O=C(NC1CC[NH+](CC1)CC(=O)Nc1ccc(N(C)C)cc1)c1ccccc1C
InChI:   InChI=1/C23H30N4O2/c1-17-6-4-5-7-21(17)23(29)25-19-12-14-27(15-13-19)16-22(28)24-18-8-10-20(11-9-18)26(2)3/h4-11,19H,12-16H2,1-3H3,(H,24,28)(H,25,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -4.35465  SlogP: 1.47682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312303  Sterimol/B1: 2.52216  Sterimol/B2: 4.12239  Sterimol/B3: 5.28046
  Sterimol/B4: 5.97591  Sterimol/L: 22.9533 
 
 Surface and Volume Properties
  Accessible surface: 736.147  Positive charged surface: 540.199  Negative charged surface: 195.948  Volume: 411.75
  Hydrophobic surface: 646.541  Hydrophilic surface: 89.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00386204
ASINEX-ZINC04858561