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CHEMDIV-ZINC03634351

 MMsINC code: MMs00912417
Type: Neutral
Formula: C23H27N3O
SMILES:   O=C(NCCCN(C)C)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C23H27N3O/c1-16-10-11-18(14-17(16)2)22-15-20(19-8-5-6-9-21(19)25-22)23(27)24-12-7-13-26(3)4/h5-6,8-11,14-15H,7,12-13H2,1-4H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.489 g/mol  logS: -5.56223  SlogP: 4.20014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177445  Sterimol/B1: 2.21667  Sterimol/B2: 2.98706  Sterimol/B3: 3.39476
  Sterimol/B4: 12.4169  Sterimol/L: 18.0501 
 
 Surface and Volume Properties
  Accessible surface: 680.105  Positive charged surface: 466.309  Negative charged surface: 203.754  Volume: 377.125
  Hydrophobic surface: 626.351  Hydrophilic surface: 53.754
 
 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


MMs00912418
CHEMDIV-ZINC03634351