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PUBCHEM-ZINC05139340

 MMsINC code: MMs03211339
Type: Neutral
Formula: C12H21N3
SMILES:   n1ccccc1C(N)CCN(CC)CC
InChI:   InChI=1/C12H21N3/c1-3-15(4-2)10-8-11(13)12-7-5-6-9-14-12/h5-7,9,11H,3-4,8,10,13H2,1-2H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.321 g/mol  logS: -0.69866  SlogP: 1.9088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110981  Sterimol/B1: 2.50353  Sterimol/B2: 2.75733  Sterimol/B3: 4.88837
  Sterimol/B4: 6.25735  Sterimol/L: 13.3084 
 
 Surface and Volume Properties
  Accessible surface: 471.691  Positive charged surface: 351.854  Negative charged surface: 119.836  Volume: 232.125
  Hydrophobic surface: 373.355  Hydrophilic surface: 98.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03211340
PUBCHEM-ZINC05139340