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ASINEX-ZINC04903652

 MMsINC code: MMs00399991
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)=121.112 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: 0.15386  Sterimol/B1: 2.41878  Sterimol/B2: 2.88599  Sterimol/B3: 5.13849
  Sterimol/B4: 6.09704  Sterimol/L: 14.6378 
 
 Surface and Volume Properties
  Accessible surface: 516.077  Positive charged surface: 425.003  Negative charged surface: 91.0738  Volume: 328.125
  Hydrophobic surface: 438.787  Hydrophilic surface: 77.29
 
 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


MMs00399992
ASINEX-ZINC04903652