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CHEMDIV-ZINC02773872

 MMsINC code: MMs00887899
Type: Neutral
Formula: C22H25N3O
SMILES:   O=C(NCCCN(C)C)c1cc(nc2c1cccc2)-c1ccc(cc1)C
InChI:   InChI=1/C22H25N3O/c1-16-9-11-17(12-10-16)21-15-19(18-7-4-5-8-20(18)24-21)22(26)23-13-6-14-25(2)3/h4-5,7-12,15H,6,13-14H2,1-3H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0014 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: 0.0158146  Sterimol/B1: 2.14799  Sterimol/B2: 2.88134  Sterimol/B3: 3.28947
  Sterimol/B4: 12.7605  Sterimol/L: 17.0235 
 
 Surface and Volume Properties
  Accessible surface: 667.828  Positive charged surface: 451.537  Negative charged surface: 205.67  Volume: 363.125
  Hydrophobic surface: 611.618  Hydrophilic surface: 56.21
 
 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


MMs00887900
CHEMDIV-ZINC02773872