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ASINEX-ZINC00184979

 MMsINC code: MMs00087437
Type: Neutral
Formula: C21H26N2O
SMILES:   O=C(NC1(CCN(C)C(C1C)c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C21H26N2O/c1-16-20(18-10-6-4-7-11-18)23(3)15-14-21(16,22-17(2)24)19-12-8-5-9-13-19/h4-13,16,20H,14-15H2,1-3H3,(H,22,24)/t16-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.452 g/mol  logS: -3.95831  SlogP: 4.1379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265335  Sterimol/B1: 2.83994  Sterimol/B2: 3.78999  Sterimol/B3: 5.78193
  Sterimol/B4: 6.55445  Sterimol/L: 14.0541 
 
 Surface and Volume Properties
  Accessible surface: 558.72  Positive charged surface: 367.431  Negative charged surface: 191.289  Volume: 338.875
  Hydrophobic surface: 521.659  Hydrophilic surface: 37.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00087438
ASINEX-ZINC00184979