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PUBCHEM-ZINC05736148

 MMsINC code: MMs03366048
Type: Neutral
Formula: C17H28N5O2+
SMILES:   O=C1N(C)C(=O)N(C=2NC(=[N+]3CCCCC3)N(C1=2)CCCCC)C
InChI:   InChI=1/C17H27N5O2/c1-4-5-7-12-22-13-14(19(2)17(24)20(3)15(13)23)18-16(22)21-10-8-6-9-11-21/h4-12H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.444 g/mol  logS: -2.95598  SlogP: 1.3271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117044  Sterimol/B1: 2.16436  Sterimol/B2: 2.87125  Sterimol/B3: 4.24497
  Sterimol/B4: 10.8686  Sterimol/L: 13.9266 
 
 Surface and Volume Properties
  Accessible surface: 598.416  Positive charged surface: 499.46  Negative charged surface: 98.9562  Volume: 334.375
  Hydrophobic surface: 490.804  Hydrophilic surface: 107.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.