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PUBCHEM-ZINC00280209

 MMsINC code: MMs02649938
Type: Neutral
Formula: C17H29N3
SMILES:   N(CCN(C)C)(C)C1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C17H29N3/c1-18(2)13-14-19(3)17-9-11-20(12-10-17)15-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.44 g/mol  logS: -1.60449  SlogP: 2.4108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742174  Sterimol/B1: 2.21864  Sterimol/B2: 3.62077  Sterimol/B3: 5.04454
  Sterimol/B4: 5.72095  Sterimol/L: 15.8619 
 
 Surface and Volume Properties
  Accessible surface: 568.168  Positive charged surface: 473.219  Negative charged surface: 94.9489  Volume: 310.5
  Hydrophobic surface: 557.764  Hydrophilic surface: 10.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02649939
PUBCHEM-ZINC00280209