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NCID-ZINC05103212

 MMsINC code: MMs02439642
Type: Neutral
Formula: C21H29NO
SMILES:   O(C)c1cc2c(cc1C(C)C)CCC1C(CCCC12C)(C#N)C
InChI:   InChI=1/C21H29NO/c1-14(2)16-11-15-7-8-19-20(3,13-22)9-6-10-21(19,4)17(15)12-18(16)23-5/h11-12,14,19H,6-10H2,1-5H3/t19-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.469 g/mol  logS: -6.16997  SlogP: 5.35245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111616  Sterimol/B1: 3.26936  Sterimol/B2: 3.35376  Sterimol/B3: 4.85138
  Sterimol/B4: 6.91504  Sterimol/L: 14.3414 
 
 Surface and Volume Properties
  Accessible surface: 550.655  Positive charged surface: 399.404  Negative charged surface: 151.251  Volume: 330.875
  Hydrophobic surface: 436.483  Hydrophilic surface: 114.172
 
 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.