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CHEMBRIDGE-ZINC02440775

 MMsINC code: MMs00709153
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.982 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: 0.0586335  Sterimol/B1: 2.20308  Sterimol/B2: 4.61283  Sterimol/B3: 4.76721
  Sterimol/B4: 5.65196  Sterimol/L: 16.463 
 
 Surface and Volume Properties
  Accessible surface: 542.784  Positive charged surface: 411.922  Negative charged surface: 130.862  Volume: 299.125
  Hydrophobic surface: 478.994  Hydrophilic surface: 63.79
 
 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


MMs00709154
CHEMBRIDGE-ZINC02440775