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CHEMDIV-ZINC02748671

 MMsINC code: MMs00887492
Type: Neutral
Formula: C22H25N3O
SMILES:   O=C(NCCCN(C)C)c1cc(nc2c1cccc2)-c1cc(ccc1)C
InChI:   InChI=1/C22H25N3O/c1-16-8-6-9-17(14-16)21-15-19(18-10-4-5-11-20(18)24-21)22(26)23-12-7-13-25(2)3/h4-6,8-11,14-15H,7,12-13H2,1-3H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.462 g/mol  logS: -5.08831  SlogP: 3.89172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175295  Sterimol/B1: 2.94461  Sterimol/B2: 3.30125  Sterimol/B3: 3.43244
  Sterimol/B4: 10.6224  Sterimol/L: 17.9173 
 
 Surface and Volume Properties
  Accessible surface: 662.827  Positive charged surface: 452.837  Negative charged surface: 199.82  Volume: 363.5
  Hydrophobic surface: 607.714  Hydrophilic surface: 55.113
 
 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


MMs00887493
CHEMDIV-ZINC02748671