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PUBCHEM-ZINC05967497

 MMsINC code: MMs03467223
Type: Neutral
Formula: C15H24N5O3+
SMILES:   O=C1N(C)C(=O)N(C=2NC(=[N+]3CCCC3)N(C1=2)CCOCC)C
InChI:   InChI=1/C15H23N5O3/c1-4-23-10-9-20-11-12(16-14(20)19-7-5-6-8-19)17(2)15(22)18(3)13(11)21/h4-10H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.389 g/mol  logS: -1.66464  SlogP: -0.2167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170809  Sterimol/B1: 2.21161  Sterimol/B2: 2.94465  Sterimol/B3: 6.13331
  Sterimol/B4: 7.09711  Sterimol/L: 13.7239 
 
 Surface and Volume Properties
  Accessible surface: 555.285  Positive charged surface: 474.036  Negative charged surface: 81.2492  Volume: 308.375
  Hydrophobic surface: 438.664  Hydrophilic surface: 116.621
 
 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.