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CHEMBRIDGE-ZINC02440777

 MMsINC code: MMs00709155
Type: Neutral
Formula: C17H25N3O
SMILES:   O=C(N1c2c(CC1C)cccc2)CN1CCN(CC1)CC
InChI:   InChI=1/C17H25N3O/c1-3-18-8-10-19(11-9-18)13-17(21)20-14(2)12-15-6-4-5-7-16(15)20/h4-7,14H,3,8-13H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.407 g/mol  logS: -2.26389  SlogP: 1.60167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048338  Sterimol/B1: 2.39335  Sterimol/B2: 4.42938  Sterimol/B3: 4.67342
  Sterimol/B4: 5.81326  Sterimol/L: 16.4478 
 
 Surface and Volume Properties
  Accessible surface: 541.515  Positive charged surface: 408.896  Negative charged surface: 132.619  Volume: 300.125
  Hydrophobic surface: 475.423  Hydrophilic surface: 66.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00709156
CHEMBRIDGE-ZINC02440777