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ASINEX-ZINC00299595

 MMsINC code: MMs00113204
Type: Neutral
Formula: C19H30N2O3
SMILES:   O(C)c1ccc(OC)cc1CN1CCC(CC1)C(=O)NC(CC)C
InChI:   InChI=1/C19H30N2O3/c1-5-14(2)20-19(22)15-8-10-21(11-9-15)13-16-12-17(23-3)6-7-18(16)24-4/h6-7,12,14-15H,5,8-11,13H2,1-4H3,(H,20,22)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.46 g/mol  logS: -2.69471  SlogP: 3.0969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118007  Sterimol/B1: 3.12721  Sterimol/B2: 4.91029  Sterimol/B3: 5.46513
  Sterimol/B4: 6.37117  Sterimol/L: 16.7841 
 
 Surface and Volume Properties
  Accessible surface: 639.139  Positive charged surface: 517.098  Negative charged surface: 122.041  Volume: 348.875
  Hydrophobic surface: 552.754  Hydrophilic surface: 86.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00113205
ASINEX-ZINC00299595