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VITASM-ZINC04691622

 MMsINC code: MMs03957419
Type: Neutral
Formula: C19H30N2O3
SMILES:   O(CC)c1cc(ccc1O)CN1CCC(CC1)C(=O)N(CC)CC
InChI:   InChI=1/C19H30N2O3/c1-4-21(5-2)19(23)16-9-11-20(12-10-16)14-15-7-8-17(22)18(13-15)24-6-3/h7-8,13,16,22H,4-6,9-12,14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.46 g/mol  logS: -2.30183  SlogP: 3.1377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784654  Sterimol/B1: 3.85899  Sterimol/B2: 3.87585  Sterimol/B3: 5.19066
  Sterimol/B4: 5.54865  Sterimol/L: 17.1746 
 
 Surface and Volume Properties
  Accessible surface: 626.998  Positive charged surface: 466.398  Negative charged surface: 160.6  Volume: 348.75
  Hydrophobic surface: 476.55  Hydrophilic surface: 150.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03957420
VITASM-ZINC04691622