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ENAMINE-ZINC07168140

 MMsINC code: MMs01724102
Type: Neutral
Formula: C17H28N2O2
SMILES:   O(CC(O)CNCC1N(CCC1)CC)c1ccccc1C
InChI:   InChI=1/C17H28N2O2/c1-3-19-10-6-8-15(19)11-18-12-16(20)13-21-17-9-5-4-7-14(17)2/h4-5,7,9,15-16,18,20H,3,6,8,10-13H2,1-2H3/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.423 g/mol  logS: -1.93761  SlogP: 1.80862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344527  Sterimol/B1: 2.35087  Sterimol/B2: 2.43872  Sterimol/B3: 4.42967
  Sterimol/B4: 7.03813  Sterimol/L: 18.2522 
 
 Surface and Volume Properties
  Accessible surface: 608.058  Positive charged surface: 452.144  Negative charged surface: 155.914  Volume: 314.5
  Hydrophobic surface: 538.685  Hydrophilic surface: 69.373
 
 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


MMs01724103
ENAMINE-ZINC07168140