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NCID-ZINC04961998

 MMsINC code: MMs02418643
Type: Neutral
Formula: C20H27NO
SMILES:   O(C)c1ccc(cc1)C(C(CC)C1CCC=CC1)(CC)C#N
InChI:   InChI=1/C20H27NO/c1-4-19(16-9-7-6-8-10-16)20(5-2,15-21)17-11-13-18(22-3)14-12-17/h6-7,11-14,16,19H,4-5,8-10H2,1-3H3/t16-,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.442 g/mol  logS: -5.62182  SlogP: 5.24908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187846  Sterimol/B1: 2.52628  Sterimol/B2: 3.7276  Sterimol/B3: 5.05841
  Sterimol/B4: 7.26628  Sterimol/L: 15.8552 
 
 Surface and Volume Properties
  Accessible surface: 532.768  Positive charged surface: 359.634  Negative charged surface: 173.134  Volume: 316
  Hydrophobic surface: 417.838  Hydrophilic surface: 114.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.