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CHEMDIV-ZINC07007396

 MMsINC code: MMs01072014
Type: Neutral
Formula: C19H28N4O
SMILES:   O=C(NCCN1CCN(CC1)CC)c1cc2c([nH]c(C)c2C)cc1
InChI:   InChI=1/C19H28N4O/c1-4-22-9-11-23(12-10-22)8-7-20-19(24)16-5-6-18-17(13-16)14(2)15(3)21-18/h5-6,13,21H,4,7-12H2,1-3H3,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.46 g/mol  logS: -2.5666  SlogP: 2.15204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194061  Sterimol/B1: 2.39177  Sterimol/B2: 3.03487  Sterimol/B3: 4.40975
  Sterimol/B4: 5.7594  Sterimol/L: 21.2254 
 
 Surface and Volume Properties
  Accessible surface: 638.131  Positive charged surface: 469.144  Negative charged surface: 163.595  Volume: 341
  Hydrophobic surface: 538.269  Hydrophilic surface: 99.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01072015
CHEMDIV-ZINC07007396