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CHEMDIV-ZINC04910812

 MMsINC code: MMs00964509
Type: Neutral
Formula: C22H23N3O2
SMILES:   O1CCCC1CNC(=O)c1cc(nc2c1cccc2)Nc1ccccc1C
InChI:   InChI=1/C22H23N3O2/c1-15-7-2-4-10-19(15)24-21-13-18(17-9-3-5-11-20(17)25-21)22(26)23-14-16-8-6-12-27-16/h2-5,7,9-11,13,16H,6,8,12,14H2,1H3,(H,23,26)(H,24,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -4.90662  SlogP: 4.19562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324958  Sterimol/B1: 2.19657  Sterimol/B2: 2.21514  Sterimol/B3: 4.73754
  Sterimol/B4: 11.0345  Sterimol/L: 17.7984 
 
 Surface and Volume Properties
  Accessible surface: 648.09  Positive charged surface: 426.56  Negative charged surface: 216.663  Volume: 357.5
  Hydrophobic surface: 577.051  Hydrophilic surface: 71.039
 
 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.