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ASINEX-ZINC00299523

 MMsINC code: MMs00113175
Type: Neutral
Formula: C19H30N2O2
SMILES:   O(C)c1ccccc1CN1CCC(CC1)C(=O)NCCC(C)C
InChI:   InChI=1/C19H30N2O2/c1-15(2)8-11-20-19(22)16-9-12-21(13-10-16)14-17-6-4-5-7-18(17)23-3/h4-7,15-16H,8-14H2,1-3H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.461 g/mol  logS: -3.34756  SlogP: 3.3359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618187  Sterimol/B1: 4.03326  Sterimol/B2: 4.32307  Sterimol/B3: 4.64108
  Sterimol/B4: 5.1669  Sterimol/L: 17.5405 
 
 Surface and Volume Properties
  Accessible surface: 624.198  Positive charged surface: 475.896  Negative charged surface: 148.302  Volume: 339.75
  Hydrophobic surface: 533.81  Hydrophilic surface: 90.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00113176
ASINEX-ZINC00299523