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OAKWOOD-ZINC02599686

 MMsINC code: MMs02547549
Type: Ionized
Formula: C19H22ClN4O+
SMILES:   ClC=1C=Cc2n(C=1)c(CN1CC[NH2+]CC1)c(n2)-c1ccc(OC)cc1
InChI:   InChI=1/C19H21ClN4O/c1-25-16-5-2-14(3-6-16)19-17(13-23-10-8-21-9-11-23)24-12-15(20)4-7-18(24)22-19/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)=78.6045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.865 g/mol  logS: -3.80787  SlogP: 2.377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856653  Sterimol/B1: 3.27883  Sterimol/B2: 3.73542  Sterimol/B3: 6.18041
  Sterimol/B4: 6.25334  Sterimol/L: 16.919 
 
 Surface and Volume Properties
  Accessible surface: 609.277  Positive charged surface: 416.727  Negative charged surface: 192.551  Volume: 342.875
  Hydrophobic surface: 524.893  Hydrophilic surface: 84.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02547548
OAKWOOD-ZINC02599686