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ENAMINE-ZINC06787081

 MMsINC code: MMs01697003
Type: Ionized
Formula: C23H29ClN5+
SMILES:   Clc1cc(-n2nc(CN3CC[NH+](CC3)CC)c(-c3ccccc3)c2N)ccc1C
InChI:   InChI=1/C23H28ClN5/c1-3-27-11-13-28(14-12-27)16-21-22(18-7-5-4-6-8-18)23(25)29(26-21)19-10-9-17(2)20(24)15-19/h4-10,15H,3,11-14,16,25H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.973 g/mol  logS: -5.26599  SlogP: 3.07012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111348  Sterimol/B1: 2.04164  Sterimol/B2: 3.5042  Sterimol/B3: 5.43537
  Sterimol/B4: 11.7333  Sterimol/L: 16.8991 
 
 Surface and Volume Properties
  Accessible surface: 705.416  Positive charged surface: 470.041  Negative charged surface: 235.374  Volume: 415.75
  Hydrophobic surface: 609.169  Hydrophilic surface: 96.247
 
 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:


MMs01697001
ENAMINE-ZINC06787081