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CHEMDIV-ZINC00218066

 MMsINC code: MMs00842442
Type: Neutral
Formula: C22H25N3O
SMILES:   O=C(NCCN(C)C)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C22H25N3O/c1-15-9-10-17(13-16(15)2)21-14-19(22(26)23-11-12-25(3)4)18-7-5-6-8-20(18)24-21/h5-10,13-14H,11-12H2,1-4H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.462 g/mol  logS: -5.36046  SlogP: 3.81004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164699  Sterimol/B1: 2.32711  Sterimol/B2: 2.96549  Sterimol/B3: 3.14731
  Sterimol/B4: 11.7406  Sterimol/L: 17.3204 
 
 Surface and Volume Properties
  Accessible surface: 650.311  Positive charged surface: 437.413  Negative charged surface: 202.856  Volume: 361.125
  Hydrophobic surface: 595.708  Hydrophilic surface: 54.603
 
 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


MMs00842443
CHEMDIV-ZINC00218066