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NCID-ZINC05923308

 MMsINC code: MMs02511516
Type: Ionized
Formula: C16H34N4O4+2
SMILES:   O(C(=O)CN1CC[NH2+]CCN(CC[NH2+]CC1)CC(OCC)=O)CC
InChI:   InChI=1/C16H32N4O4/c1-3-23-15(21)13-19-9-5-17-7-11-20(12-8-18-6-10-19)14-16(22)24-4-2/h17-18H,3-14H2,1-2H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.472 g/mol  logS: -0.49102  SlogP: -3.143  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.248257  Sterimol/B1: 2.47414  Sterimol/B2: 3.03916  Sterimol/B3: 6.57443
  Sterimol/B4: 10.2734  Sterimol/L: 14.4294 
 
 Surface and Volume Properties
  Accessible surface: 629.047  Positive charged surface: 559.283  Negative charged surface: 69.7636  Volume: 358.625
  Hydrophobic surface: 490.402  Hydrophilic surface: 138.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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:


MMs02511515
NCID-ZINC05923308