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PUBCHEM-ZINC05599261

 MMsINC code: MMs03319260
Type: Neutral
Formula: C21H27N
SMILES:   N1(CCC(CC1)(c1ccccc1)c1ccccc1)C(CC)C
InChI:   InChI=1/C21H27N/c1-3-18(2)22-16-14-21(15-17-22,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,18H,3,14-17H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.454 g/mol  logS: -4.24339  SlogP: 4.867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19359  Sterimol/B1: 1.98958  Sterimol/B2: 3.53061  Sterimol/B3: 4.16343
  Sterimol/B4: 8.90142  Sterimol/L: 13.9424 
 
 Surface and Volume Properties
  Accessible surface: 542.098  Positive charged surface: 355.899  Negative charged surface: 186.199  Volume: 325
  Hydrophobic surface: 502.58  Hydrophilic surface: 39.518
 
 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


MMs03319261
PUBCHEM-ZINC05599261