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PUBCHEM-ZINC03614985

 MMsINC code: MMs03022821
Type: Neutral
Formula: C13H23N3
SMILES:   n1ccccc1NCCN(C(C)C)C(C)C
InChI:   InChI=1/C13H23N3/c1-11(2)16(12(3)4)10-9-15-13-7-5-6-8-14-13/h5-8,11-12H,9-10H2,1-4H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.348 g/mol  logS: -1.44119  SlogP: 2.6123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100786  Sterimol/B1: 2.12805  Sterimol/B2: 3.60511  Sterimol/B3: 4.34696
  Sterimol/B4: 5.8274  Sterimol/L: 14.5758 
 
 Surface and Volume Properties
  Accessible surface: 468.505  Positive charged surface: 332.761  Negative charged surface: 135.744  Volume: 248.25
  Hydrophobic surface: 353.195  Hydrophilic surface: 115.31
 
 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


MMs03022822
PUBCHEM-ZINC03614985