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CHEMBRIDGE-ZINC04776939

 MMsINC code: MMs00786465
Type: Neutral
Formula: C23H28N2O
SMILES:   O=C(N1c2c(CCc3c1cccc3)cccc2)CN1CC(CC(C1)C)C
InChI:   InChI=1/C23H28N2O/c1-17-13-18(2)15-24(14-17)16-23(26)25-21-9-5-3-7-19(21)11-12-20-8-4-6-10-22(20)25/h3-10,17-18H,11-16H2,1-2H3/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.49 g/mol  logS: -4.57932  SlogP: 4.42774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140756  Sterimol/B1: 3.29339  Sterimol/B2: 3.95982  Sterimol/B3: 5.61103
  Sterimol/B4: 8.08376  Sterimol/L: 14.1804 
 
 Surface and Volume Properties
  Accessible surface: 607.356  Positive charged surface: 411.002  Negative charged surface: 196.354  Volume: 362.5
  Hydrophobic surface: 551.782  Hydrophilic surface: 55.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00786466
CHEMBRIDGE-ZINC04776939