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CHEMBRIDGE-ZINC04870070

 MMsINC code: MMs00807448
Type: Neutral
Formula: C17H28N2O2
SMILES:   O(C(CC)C)c1cc(OCCN2CCN(CC2)C)ccc1
InChI:   InChI=1/C17H28N2O2/c1-4-15(2)21-17-7-5-6-16(14-17)20-13-12-19-10-8-18(3)9-11-19/h5-7,14-15H,4,8-13H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.423 g/mol  logS: -2.28645  SlogP: 2.4901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617072  Sterimol/B1: 2.44087  Sterimol/B2: 3.4238  Sterimol/B3: 4.14224
  Sterimol/B4: 7.5881  Sterimol/L: 16.7964 
 
 Surface and Volume Properties
  Accessible surface: 599.416  Positive charged surface: 482.957  Negative charged surface: 116.458  Volume: 315.5
  Hydrophobic surface: 545.805  Hydrophilic surface: 53.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00807449
CHEMBRIDGE-ZINC04870070