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OAKWOOD-ZINC02599637

 MMsINC code: MMs02547416
Type: Ionized
Formula: C19H22ClN4+
SMILES:   Clc1ccc(cc1)-c1nc2n(C=CC(=C2)C)c1CN1CC[NH2+]CC1
InChI:   InChI=1/C19H21ClN4/c1-14-6-9-24-17(13-23-10-7-21-8-11-23)19(22-18(24)12-14)15-2-4-16(20)5-3-15/h2-6,9,12,21H,7-8,10-11,13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.866 g/mol  logS: -3.99135  SlogP: 2.7365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102191  Sterimol/B1: 3.11161  Sterimol/B2: 3.94897  Sterimol/B3: 5.19455
  Sterimol/B4: 7.26434  Sterimol/L: 14.6215 
 
 Surface and Volume Properties
  Accessible surface: 589.271  Positive charged surface: 380.789  Negative charged surface: 208.483  Volume: 337.625
  Hydrophobic surface: 510.966  Hydrophilic surface: 78.305
 
 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:


MMs02547414
OAKWOOD-ZINC02599637