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CHEMDIV-ZINC04564901

 MMsINC code: MMs00937856
Type: Neutral
Formula: C23H30N2O
SMILES:   O=C(Nc1ccc(cc1)C(C)C)C(N1CC(CCC1)C)c1ccccc1
InChI:   InChI=1/C23H30N2O/c1-17(2)19-11-13-21(14-12-19)24-23(26)22(20-9-5-4-6-10-20)25-15-7-8-18(3)16-25/h4-6,9-14,17-18,22H,7-8,15-16H2,1-3H3,(H,24,26)/t18-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.506 g/mol  logS: -5.71304  SlogP: 5.3172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916575  Sterimol/B1: 2.16324  Sterimol/B2: 4.06432  Sterimol/B3: 4.43265
  Sterimol/B4: 11.1039  Sterimol/L: 16.5559 
 
 Surface and Volume Properties
  Accessible surface: 653.205  Positive charged surface: 450.648  Negative charged surface: 202.557  Volume: 374.375
  Hydrophobic surface: 573.954  Hydrophilic surface: 79.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00937857
CHEMDIV-ZINC04564901