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ASINEX-ZINC00299608

 MMsINC code: MMs00113213
Type: Neutral
Formula: C19H30N2O2
SMILES:   O(C)c1cc(ccc1)CN1CCC(CC1)C(=O)NCCC(C)C
InChI:   InChI=1/C19H30N2O2/c1-15(2)7-10-20-19(22)17-8-11-21(12-9-17)14-16-5-4-6-18(13-16)23-3/h4-6,13,15,17H,7-12,14H2,1-3H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8225 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: 0.0573796  Sterimol/B1: 3.50495  Sterimol/B2: 4.55425  Sterimol/B3: 4.75977
  Sterimol/B4: 4.99346  Sterimol/L: 19.0485 
 
 Surface and Volume Properties
  Accessible surface: 636.786  Positive charged surface: 493.212  Negative charged surface: 143.574  Volume: 340.875
  Hydrophobic surface: 540.103  Hydrophilic surface: 96.683
 
 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


MMs00113214
ASINEX-ZINC00299608