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KEYORGANICS-ZINC01396380

 MMsINC code: MMs02103330
Type: Neutral
Formula: C21H26N2O
SMILES:   OCC1CCN(CC1)c1ccccc1CN1Cc2c(C1)cccc2
InChI:   InChI=1/C21H26N2O/c24-16-17-9-11-23(12-10-17)21-8-4-3-7-20(21)15-22-13-18-5-1-2-6-19(18)14-22/h1-8,17,24H,9-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.452 g/mol  logS: -3.50021  SlogP: 4.2103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904486  Sterimol/B1: 2.64209  Sterimol/B2: 3.14783  Sterimol/B3: 4.19872
  Sterimol/B4: 8.99237  Sterimol/L: 15.4717 
 
 Surface and Volume Properties
  Accessible surface: 580.822  Positive charged surface: 417.303  Negative charged surface: 163.519  Volume: 338.125
  Hydrophobic surface: 506.191  Hydrophilic surface: 74.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02103331
KEYORGANICS-ZINC01396380