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CHEMBRIDGE-ZINC04841142

 MMsINC code: MMs00798305
Type: Neutral
Formula: C17H28N2O2
SMILES:   O(C(CC)C)c1ccccc1OCCN1CCN(CC1)C
InChI:   InChI=1/C17H28N2O2/c1-4-15(2)21-17-8-6-5-7-16(17)20-14-13-19-11-9-18(3)10-12-19/h5-8,15H,4,9-14H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.04 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: 0.132256  Sterimol/B1: 2.48997  Sterimol/B2: 2.86587  Sterimol/B3: 4.8155
  Sterimol/B4: 8.81281  Sterimol/L: 14.3299 
 
 Surface and Volume Properties
  Accessible surface: 582.732  Positive charged surface: 469.993  Negative charged surface: 112.739  Volume: 315.75
  Hydrophobic surface: 533.508  Hydrophilic surface: 49.224
 
 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


MMs00798306
CHEMBRIDGE-ZINC04841142