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PUBCHEM-ZINC03647626

 MMsINC code: MMs03033231
Type: Neutral
Formula: C13H16N2
SMILES:   [nH]1c2c3c(CC(N(C)C)Cc3c1)ccc2
InChI:   InChI=1/C13H16N2/c1-15(2)11-6-9-4-3-5-12-13(9)10(7-11)8-14-12/h3-5,8,11,14H,6-7H2,1-2H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.285 g/mol  logS: -1.79157  SlogP: 2.19664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951802  Sterimol/B1: 2.53834  Sterimol/B2: 3.75425  Sterimol/B3: 4.06077
  Sterimol/B4: 5.77167  Sterimol/L: 12.0024 
 
 Surface and Volume Properties
  Accessible surface: 405.779  Positive charged surface: 298.255  Negative charged surface: 102.104  Volume: 210.5
  Hydrophobic surface: 351.994  Hydrophilic surface: 53.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03033232
PUBCHEM-ZINC03647626