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IBS-ZINC04084115

 MMsINC code: MMs01879050
Type: Neutral
Formula: C20H35NO
SMILES:   OC1CC2CCC3C4CCC(NC)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C20H35NO/c1-19-10-8-14(22)12-13(19)4-5-15-16-6-7-18(21-3)20(16,2)11-9-17(15)19/h13-18,21-22H,4-12H2,1-3H3/t13-,14-,15-,16-,17-,18+,19-,20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.506 g/mol  logS: -4.6219  SlogP: 3.978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115014  Sterimol/B1: 2.39381  Sterimol/B2: 3.83429  Sterimol/B3: 4.71471
  Sterimol/B4: 4.88484  Sterimol/L: 15.716 
 
 Surface and Volume Properties
  Accessible surface: 527.342  Positive charged surface: 427.981  Negative charged surface: 99.361  Volume: 328.5
  Hydrophobic surface: 437.041  Hydrophilic surface: 90.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs01879051
IBS-ZINC04084115