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ENAMINE-ZINC02630972

 MMsINC code: MMs01262188
Type: Neutral
Formula: C17H28N2O2
SMILES:   O(CC(O)CNCC1N(CCC1)CC)c1cc(ccc1)C
InChI:   InChI=1/C17H28N2O2/c1-3-19-9-5-7-15(19)11-18-12-16(20)13-21-17-8-4-6-14(2)10-17/h4,6,8,10,15-16,18,20H,3,5,7,9,11-13H2,1-2H3/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.423 g/mol  logS: -2.25106  SlogP: 1.80862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296715  Sterimol/B1: 2.32787  Sterimol/B2: 2.44675  Sterimol/B3: 4.31469
  Sterimol/B4: 7.03867  Sterimol/L: 18.8987 
 
 Surface and Volume Properties
  Accessible surface: 601.283  Positive charged surface: 444.645  Negative charged surface: 156.638  Volume: 313.875
  Hydrophobic surface: 527.269  Hydrophilic surface: 74.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01262189
ENAMINE-ZINC02630972