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PUBCHEM-ZINC05689887

 MMsINC code: MMs03349701
Type: Neutral
Formula: C19H27N4O2+
SMILES:   O1CCCC1CN1Cc2[n+](CC1)c1c([nH]2)cc(NC(=O)C(C)C)cc1
InChI:   InChI=1/C19H26N4O2/c1-13(2)19(24)20-14-5-6-17-16(10-14)21-18-12-22(7-8-23(17)18)11-15-4-3-9-25-15/h5-6,10,13,15H,3-4,7-9,11-12H2,1-2H3,(H,20,24)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.451 g/mol  logS: -2.83432  SlogP: 2.5773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352887  Sterimol/B1: 3.29052  Sterimol/B2: 4.24095  Sterimol/B3: 4.3134
  Sterimol/B4: 5.14898  Sterimol/L: 19.6248 
 
 Surface and Volume Properties
  Accessible surface: 633.483  Positive charged surface: 501.342  Negative charged surface: 132.141  Volume: 341.375
  Hydrophobic surface: 491.271  Hydrophilic surface: 142.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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.