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PUBCHEM-ZINC02003480

 MMsINC code: MMs02844916
Type: Neutral
Formula: C13H19N3
SMILES:   [nH]1cc(c2c1cccc2)CC(N)CNCC
InChI:   InChI=1/C13H19N3/c1-2-15-9-11(14)7-10-8-16-13-6-4-3-5-12(10)13/h3-6,8,11,15-16H,2,7,9,14H2,1H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.316 g/mol  logS: -1.49532  SlogP: 1.64717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061007  Sterimol/B1: 2.4019  Sterimol/B2: 3.87441  Sterimol/B3: 4.17856
  Sterimol/B4: 5.40118  Sterimol/L: 15.0801 
 
 Surface and Volume Properties
  Accessible surface: 471.679  Positive charged surface: 338.703  Negative charged surface: 128.349  Volume: 234.75
  Hydrophobic surface: 351.178  Hydrophilic surface: 120.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs02844917
PUBCHEM-ZINC02003480