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PUBCHEM-ZINC02611584

 MMsINC code: MMs02907042
Type: Ionized
Formula: C14H24N5O4+
SMILES:   O=C1NC(=O)N(CCOC)C(NC(=O)CN2CC[NH+](CC2)C)=C1
InChI:   InChI=1/C14H23N5O4/c1-17-3-5-18(6-4-17)10-13(21)15-11-9-12(20)16-14(22)19(11)7-8-23-2/h9H,3-8,10H2,1-2H3,(H,15,21)(H,16,20,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.377 g/mol  logS: -0.89726  SlogP: -3.0275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112909  Sterimol/B1: 2.56223  Sterimol/B2: 5.33036  Sterimol/B3: 5.4795
  Sterimol/B4: 5.69574  Sterimol/L: 16.0805 
 
 Surface and Volume Properties
  Accessible surface: 584.756  Positive charged surface: 472.202  Negative charged surface: 112.554  Volume: 309
  Hydrophobic surface: 375.557  Hydrophilic surface: 209.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:


MMs02907041
PUBCHEM-ZINC02611584