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OAKWOOD-ZINC02599686

 MMsINC code: MMs02547548
Type: Neutral
Formula: C19H21ClN4O
SMILES:   ClC=1C=Cc2n(C=1)c(CN1CCNCC1)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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.857 g/mol  logS: -3.83226  SlogP: 3.4032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802113  Sterimol/B1: 3.26107  Sterimol/B2: 3.79348  Sterimol/B3: 5.30404
  Sterimol/B4: 6.44233  Sterimol/L: 16.8274 
 
 Surface and Volume Properties
  Accessible surface: 594.771  Positive charged surface: 392.232  Negative charged surface: 202.539  Volume: 337.625
  Hydrophobic surface: 529.304  Hydrophilic surface: 65.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02547549
OAKWOOD-ZINC02599686