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PUBCHEM-ZINC05939323

 MMsINC code: MMs03453391
Type: Neutral
Formula: C11H19N3O
SMILES:   O=C(NCCCn1ccnc1)CCCC
InChI:   InChI=1/C11H19N3O/c1-2-3-5-11(15)13-6-4-8-14-9-7-12-10-14/h7,9-10H,2-6,8H2,1H3,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.14097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.293 g/mol  logS: -1.49702  SlogP: 1.846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037367  Sterimol/B1: 3.20873  Sterimol/B2: 3.25213  Sterimol/B3: 3.28816
  Sterimol/B4: 3.67709  Sterimol/L: 17.4718 
 
 Surface and Volume Properties
  Accessible surface: 485.64  Positive charged surface: 387.986  Negative charged surface: 97.6547  Volume: 223.625
  Hydrophobic surface: 377.12  Hydrophilic surface: 108.52
 
 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: no related molecules available.