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PUBCHEM-ZINC05734960

 MMsINC code: MMs03365090
Type: Neutral
Formula: C17H28N5O2+
SMILES:   O=C1N(C)C(=O)N(C=2NC(=[N+]3CCCC3)N(C1=2)CCCCCC)C
InChI:   InChI=1/C17H27N5O2/c1-4-5-6-7-12-22-13-14(18-16(22)21-10-8-9-11-21)19(2)17(24)20(3)15(13)23/h4-12H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.444 g/mol  logS: -3.26943  SlogP: 1.3271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725378  Sterimol/B1: 2.5231  Sterimol/B2: 4.1754  Sterimol/B3: 4.40895
  Sterimol/B4: 9.02201  Sterimol/L: 16.1985 
 
 Surface and Volume Properties
  Accessible surface: 607.578  Positive charged surface: 508.406  Negative charged surface: 99.1717  Volume: 335.75
  Hydrophobic surface: 489.255  Hydrophilic surface: 118.323
 
 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.