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PUBCHEM-ZINC04695094

 MMsINC code: MMs03158380
Type: Neutral
Formula: C21H27N
SMILES:   N1(CCC(CC1)Cc1ccccc1)CC(C)c1ccccc1
InChI:   InChI=1/C21H27N/c1-18(21-10-6-3-7-11-21)17-22-14-12-20(13-15-22)16-19-8-4-2-5-9-19/h2-11,18,20H,12-17H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.454 g/mol  logS: -4.2911  SlogP: 4.74477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720501  Sterimol/B1: 2.1519  Sterimol/B2: 4.29701  Sterimol/B3: 4.95486
  Sterimol/B4: 5.59899  Sterimol/L: 17.3577 
 
 Surface and Volume Properties
  Accessible surface: 586.036  Positive charged surface: 390.737  Negative charged surface: 195.299  Volume: 327.875
  Hydrophobic surface: 567.259  Hydrophilic surface: 18.777
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03158381
PUBCHEM-ZINC04695094