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ENAMINE-ZINC03250954

 MMsINC code: MMs01330629
Type: Neutral
Formula: C23H24N2O
SMILES:   OC(CNC(C)c1ccccc1)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C23H24N2O/c1-17(18-9-3-2-4-10-18)24-15-19(26)16-25-22-13-7-5-11-20(22)21-12-6-8-14-23(21)25/h2-14,17,19,24,26H,15-16H2,1H3/t17-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.458 g/mol  logS: -5.07498  SlogP: 4.8681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814304  Sterimol/B1: 2.59627  Sterimol/B2: 3.84651  Sterimol/B3: 5.77473
  Sterimol/B4: 8.03253  Sterimol/L: 16.7896 
 
 Surface and Volume Properties
  Accessible surface: 641.812  Positive charged surface: 362.004  Negative charged surface: 267.855  Volume: 360
  Hydrophobic surface: 583.618  Hydrophilic surface: 58.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01330630
ENAMINE-ZINC03250954