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CHEMDIV-ZINC00212468

 MMsINC code: MMs00840916
Type: Neutral
Formula: C18H24N2O3
SMILES:   O1c2cc(ccc2OC1)CN1CC(CCC1)C(=O)N1CCCC1
InChI:   InChI=1/C18H24N2O3/c21-18(20-8-1-2-9-20)15-4-3-7-19(12-15)11-14-5-6-16-17(10-14)23-13-22-16/h5-6,10,15H,1-4,7-9,11-13H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.401 g/mol  logS: -2.13925  SlogP: 2.5161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772951  Sterimol/B1: 2.56304  Sterimol/B2: 3.81129  Sterimol/B3: 3.99395
  Sterimol/B4: 6.13663  Sterimol/L: 18.2027 
 
 Surface and Volume Properties
  Accessible surface: 576.507  Positive charged surface: 439.623  Negative charged surface: 136.885  Volume: 311.125
  Hydrophobic surface: 484.1  Hydrophilic surface: 92.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00840917
CHEMDIV-ZINC00212468