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CHEMBRIDGE-ZINC04657603

 MMsINC code: MMs00774942
Type: Neutral
Formula: C16H26N2O
SMILES:   O(CC)c1ccc(cc1)CNCC1N(CCC1)CC
InChI:   InChI=1/C16H26N2O/c1-3-18-11-5-6-15(18)13-17-12-14-7-9-16(10-8-14)19-4-2/h7-10,15,17H,3-6,11-13H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.397 g/mol  logS: -2.28045  SlogP: 2.9256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623448  Sterimol/B1: 2.09784  Sterimol/B2: 3.46616  Sterimol/B3: 3.64126
  Sterimol/B4: 7.1357  Sterimol/L: 17.1893 
 
 Surface and Volume Properties
  Accessible surface: 557.355  Positive charged surface: 431.683  Negative charged surface: 125.672  Volume: 292.25
  Hydrophobic surface: 491.365  Hydrophilic surface: 65.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00774943
CHEMBRIDGE-ZINC04657603