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CHEMDIV-ZINC02912630

 MMsINC code: MMs00889648
Type: Neutral
Formula: C22H25N3O2
SMILES:   o1c2c(nc1N1CC(CCC1)C(=O)NCc1ccc(cc1)CC)cccc2
InChI:   InChI=1/C22H25N3O2/c1-2-16-9-11-17(12-10-16)14-23-21(26)18-6-5-13-25(15-18)22-24-19-7-3-4-8-20(19)27-22/h3-4,7-12,18H,2,5-6,13-15H2,1H3,(H,23,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -5.78251  SlogP: 4.18937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446217  Sterimol/B1: 3.30099  Sterimol/B2: 3.55457  Sterimol/B3: 5.05386
  Sterimol/B4: 8.05571  Sterimol/L: 17.8155 
 
 Surface and Volume Properties
  Accessible surface: 679.532  Positive charged surface: 454.62  Negative charged surface: 224.912  Volume: 364.125
  Hydrophobic surface: 570.155  Hydrophilic surface: 109.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.