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ENAMINE-ZINC07158147

 MMsINC code: MMs01723522
Type: Ionized
Formula: C19H31N4O+
SMILES:   O=C(NC1CCCCC1C)C([NH+]1CCN(CC1)c1ncccc1)C
InChI:   InChI=1/C19H30N4O/c1-15-7-3-4-8-17(15)21-19(24)16(2)22-11-13-23(14-12-22)18-9-5-6-10-20-18/h5-6,9-10,15-17H,3-4,7-8,11-14H2,1-2H3,(H,21,24)/p+1/t15-,16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.484 g/mol  logS: -2.56044  SlogP: 0.8699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567307  Sterimol/B1: 2.26766  Sterimol/B2: 3.86544  Sterimol/B3: 3.98555
  Sterimol/B4: 6.38412  Sterimol/L: 19.1302 
 
 Surface and Volume Properties
  Accessible surface: 620.061  Positive charged surface: 487.539  Negative charged surface: 132.522  Volume: 353
  Hydrophobic surface: 522.116  Hydrophilic surface: 97.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Parent related molecule:


MMs01723521
ENAMINE-ZINC07158147