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NCID-ZINC01693427

 MMsINC code: MMs02324904
Type: Neutral
Formula: C20H35NO
SMILES:   OC(C(N(CCCC)CCCC)CCCC)c1ccccc1
InChI:   InChI=1/C20H35NO/c1-4-7-15-19(20(22)18-13-11-10-12-14-18)21(16-8-5-2)17-9-6-3/h10-14,19-20,22H,4-9,15-17H2,1-3H3/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.506 g/mol  logS: -4.70161  SlogP: 5.2765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.434518  Sterimol/B1: 2.13527  Sterimol/B2: 2.48422  Sterimol/B3: 8.0742
  Sterimol/B4: 10.4665  Sterimol/L: 15.2121 
 
 Surface and Volume Properties
  Accessible surface: 640.964  Positive charged surface: 453.945  Negative charged surface: 187.019  Volume: 354.125
  Hydrophobic surface: 546.827  Hydrophilic surface: 94.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02324905
NCID-ZINC01693427