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KEYORGANICS-ZINC04105066

 MMsINC code: MMs02122824
Type: Tautomer
Formula: C23H31N
SMILES:   N1(CC(CCC1)Cc1ccc(cc1)C(C)(C)C)Cc1ccccc1
InChI:   InChI=1/C23H31N/c1-23(2,3)22-13-11-19(12-14-22)16-21-10-7-15-24(18-21)17-20-8-5-4-6-9-20/h4-6,8-9,11-14,21H,7,10,15-18H2,1-3H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.508 g/mol  logS: -5.73399  SlogP: 5.70517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815696  Sterimol/B1: 3.15383  Sterimol/B2: 4.13049  Sterimol/B3: 4.46703
  Sterimol/B4: 4.94298  Sterimol/L: 18.6189 
 
 Surface and Volume Properties
  Accessible surface: 632.597  Positive charged surface: 435.791  Negative charged surface: 196.807  Volume: 360.75
  Hydrophobic surface: 571.785  Hydrophilic surface: 60.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02122823
KEYORGANICS-ZINC04105066