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PUBCHEM-ZINC06132329

 MMsINC code: MMs03552749
Type: Neutral
Formula: C14H22N5O3+
SMILES:   O=C1N(C)C(=O)N(C=2NC(=[N+]3CCCC3)N(C1=2)CCOC)C
InChI:   InChI=1/C14H21N5O3/c1-16-11-10(12(20)17(2)14(16)21)19(8-9-22-3)13(15-11)18-6-4-5-7-18/h4-9H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.362 g/mol  logS: -1.33743  SlogP: -0.6068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119681  Sterimol/B1: 2.13417  Sterimol/B2: 3.2466  Sterimol/B3: 4.36331
  Sterimol/B4: 8.21495  Sterimol/L: 13.7674 
 
 Surface and Volume Properties
  Accessible surface: 528.644  Positive charged surface: 468.184  Negative charged surface: 60.4599  Volume: 291
  Hydrophobic surface: 437.552  Hydrophilic surface: 91.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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.