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CHEMDIV-ZINC04910272

 MMsINC code: MMs00964267
Type: Neutral
Formula: C23H25N3O2
SMILES:   O1CCCC1CNC(=O)c1cc(nc2c1cccc2)Nc1ccccc1CC
InChI:   InChI=1/C23H25N3O2/c1-2-16-8-3-5-11-20(16)25-22-14-19(18-10-4-6-12-21(18)26-22)23(27)24-15-17-9-7-13-28-17/h3-6,8,10-12,14,17H,2,7,9,13,15H2,1H3,(H,24,27)(H,25,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -5.42184  SlogP: 4.44957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316531  Sterimol/B1: 2.27078  Sterimol/B2: 3.26716  Sterimol/B3: 3.49492
  Sterimol/B4: 11.7818  Sterimol/L: 18.023 
 
 Surface and Volume Properties
  Accessible surface: 678.966  Positive charged surface: 446.744  Negative charged surface: 227.107  Volume: 376.25
  Hydrophobic surface: 590.474  Hydrophilic surface: 88.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.