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OAKWOOD-ZINC02599679

 MMsINC code: MMs02547526
Type: Ionized
Formula: C19H22ClN4+
SMILES:   Clc1ccc(cc1)-c1nc2n(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+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.866 g/mol  logS: -3.6779  SlogP: 2.7365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1116  Sterimol/B1: 2.94967  Sterimol/B2: 4.03315  Sterimol/B3: 5.29167
  Sterimol/B4: 6.88639  Sterimol/L: 15.3652 
 
 Surface and Volume Properties
  Accessible surface: 587.406  Positive charged surface: 379.856  Negative charged surface: 207.55  Volume: 338.5
  Hydrophobic surface: 508.7  Hydrophilic surface: 78.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02547524
OAKWOOD-ZINC02599679