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NCID-ZINC05841875

 MMsINC code: MMs02505792
Type: Ionized
Formula: C17H30N4O4-2
SMILES:   O=C([O-])CN1CCN2CCCCCN(CC1)CCN(CC2)CC(=O)[O-]
InChI:   InChI=1/C17H32N4O4/c22-16(23)14-20-10-6-18-4-2-1-3-5-19(8-12-20)9-13-21(11-7-18)15-17(24)25/h1-15H2,(H,22,23)(H,24,25)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.451 g/mol  logS: -0.59767  SlogP: -3.1083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.347181  Sterimol/B1: 2.15203  Sterimol/B2: 4.63749  Sterimol/B3: 4.64208
  Sterimol/B4: 7.81592  Sterimol/L: 15.0157 
 
 Surface and Volume Properties
  Accessible surface: 540.418  Positive charged surface: 390.711  Negative charged surface: 149.707  Volume: 353.125
  Hydrophobic surface: 368.387  Hydrophilic surface: 172.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 4  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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Parent related molecule:


MMs02505791
NCID-ZINC05841875