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CHEMBRIDGE-ZINC04980508

 MMsINC code: MMs00817892
Type: Neutral
Formula: C17H29N3
SMILES:   N(CC)(CC)c1ccc(cc1)CN1CCN(CC1)CC
InChI:   InChI=1/C17H29N3/c1-4-18-11-13-19(14-12-18)15-16-7-9-17(10-8-16)20(5-2)6-3/h7-10H,4-6,11-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.44 g/mol  logS: -2.2121  SlogP: 2.9367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116054  Sterimol/B1: 2.07129  Sterimol/B2: 4.05065  Sterimol/B3: 4.73953
  Sterimol/B4: 6.77125  Sterimol/L: 15.7508 
 
 Surface and Volume Properties
  Accessible surface: 564.771  Positive charged surface: 450.809  Negative charged surface: 113.963  Volume: 310.625
  Hydrophobic surface: 474.779  Hydrophilic surface: 89.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00817893
CHEMBRIDGE-ZINC04980508