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PUBCHEM-ZINC01852845

 MMsINC code: MMs02826706
Type: Neutral
Formula: C13H19N3
SMILES:   [nH]1cc(c2cc(N(C)C)ccc12)CC(N)C
InChI:   InChI=1/C13H19N3/c1-9(14)6-10-8-15-13-5-4-11(16(2)3)7-12(10)13/h4-5,7-9,15H,6,14H2,1-3H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.316 g/mol  logS: -1.65579  SlogP: 2.12357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067432  Sterimol/B1: 2.83365  Sterimol/B2: 3.09359  Sterimol/B3: 3.11805
  Sterimol/B4: 7.09355  Sterimol/L: 12.8923 
 
 Surface and Volume Properties
  Accessible surface: 455.694  Positive charged surface: 356.917  Negative charged surface: 95.9869  Volume: 235.625
  Hydrophobic surface: 350.832  Hydrophilic surface: 104.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs02826707
PUBCHEM-ZINC01852845