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PUBCHEM-ZINC05611214

 MMsINC code: MMs03323640
Type: Neutral
Formula: C13H21N3
SMILES:   N1CCN(CC1)Cc1ccc(N(C)C)cc1
InChI:   InChI=1/C13H21N3/c1-15(2)13-5-3-12(4-6-13)11-16-9-7-14-8-10-16/h3-6,14H,7-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.332 g/mol  logS: -1.09952  SlogP: 1.4242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922918  Sterimol/B1: 2.68003  Sterimol/B2: 3.54028  Sterimol/B3: 3.60125
  Sterimol/B4: 5.38945  Sterimol/L: 14.2955 
 
 Surface and Volume Properties
  Accessible surface: 465.994  Positive charged surface: 403.987  Negative charged surface: 62.007  Volume: 240
  Hydrophobic surface: 427.697  Hydrophilic surface: 38.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03323641
PUBCHEM-ZINC05611214