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CHEMDIV-ZINC06772305

 MMsINC code: MMs01019916
Type: Neutral
Formula: C23H26N4O
SMILES:   O=C(NCCCN1CCc2c(C1)cccc2)c1n(nc(c1)C)-c1ccccc1
InChI:   InChI=1/C23H26N4O/c1-18-16-22(27(25-18)21-10-3-2-4-11-21)23(28)24-13-7-14-26-15-12-19-8-5-6-9-20(19)17-26/h2-6,8-11,16H,7,12-15,17H2,1H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.488 g/mol  logS: -4.20266  SlogP: 3.62529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416101  Sterimol/B1: 2.01561  Sterimol/B2: 3.26191  Sterimol/B3: 4.27085
  Sterimol/B4: 9.60065  Sterimol/L: 20.2137 
 
 Surface and Volume Properties
  Accessible surface: 694.299  Positive charged surface: 451.727  Negative charged surface: 242.573  Volume: 382.125
  Hydrophobic surface: 641.508  Hydrophilic surface: 52.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01019917
CHEMDIV-ZINC06772305