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OAKWOOD-ZINC02599679

 MMsINC code: MMs02547527
Type: Ionized
Formula: C19H23ClN4+2
SMILES:   Clc1ccc(cc1)-c1[nH+]c2n(C=C(C=C2)C)c1CN1CC[NH2+]CC1
InChI:   InChI=1/C19H21ClN4/c1-14-2-7-18-22-19(15-3-5-16(20)6-4-15)17(24(18)12-14)13-23-10-8-21-9-11-23/h2-7,12,21H,8-11,13H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.874 g/mol  logS: -3.65351  SlogP: 2.1556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17166  Sterimol/B1: 3.35795  Sterimol/B2: 3.87315  Sterimol/B3: 4.49359
  Sterimol/B4: 8.43742  Sterimol/L: 15.6518 
 
 Surface and Volume Properties
  Accessible surface: 602.824  Positive charged surface: 420.217  Negative charged surface: 182.606  Volume: 338.75
  Hydrophobic surface: 502.199  Hydrophilic surface: 100.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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:


MMs02547524
OAKWOOD-ZINC02599679