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OAKWOOD-ZINC02580986

 MMsINC code: MMs02546996
Type: Neutral
Formula: C19H30N2O2
SMILES:   O(Cc1ccccc1)C(=O)N(C(C(C)(C)C)CN1CCCC1)C
InChI:   InChI=1/C19H30N2O2/c1-19(2,3)17(14-21-12-8-9-13-21)20(4)18(22)23-15-16-10-6-5-7-11-16/h5-7,10-11,17H,8-9,12-15H2,1-4H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.461 g/mol  logS: -2.88463  SlogP: 4.0319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103482  Sterimol/B1: 3.12748  Sterimol/B2: 3.36085  Sterimol/B3: 4.14384
  Sterimol/B4: 8.54632  Sterimol/L: 15.0193 
 
 Surface and Volume Properties
  Accessible surface: 588.6  Positive charged surface: 409.514  Negative charged surface: 179.086  Volume: 339
  Hydrophobic surface: 513.494  Hydrophilic surface: 75.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02546997
OAKWOOD-ZINC02580986