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PUBCHEM-ZINC03614978

 MMsINC code: MMs03022817
Type: Neutral
Formula: C17H31N3
SMILES:   n1ccc(cc1N(CCCCC)CCN(CC)CC)C
InChI:   InChI=1/C17H31N3/c1-5-8-9-12-20(14-13-19(6-2)7-3)17-15-16(4)10-11-18-17/h10-11,15H,5-9,12-14H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.456 g/mol  logS: -2.95106  SlogP: 3.72842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116924  Sterimol/B1: 2.32934  Sterimol/B2: 3.80308  Sterimol/B3: 4.39791
  Sterimol/B4: 10.4468  Sterimol/L: 14.6077 
 
 Surface and Volume Properties
  Accessible surface: 612.095  Positive charged surface: 476.34  Negative charged surface: 135.755  Volume: 322
  Hydrophobic surface: 526.629  Hydrophilic surface: 85.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03022818
PUBCHEM-ZINC03614978