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PUBCHEM-ZINC06064573

 MMsINC code: MMs03519125
Type: Ionized
Formula: C19H25N4O4+
SMILES:   O1CC[NH+](CC1)CC\N=C(/C)\C1C(=O)N(c2ccc(cc2)C)C(=O)NC1=O
InChI:   InChI=1/C19H24N4O4/c1-13-3-5-15(6-4-13)23-18(25)16(17(24)21-19(23)26)14(2)20-7-8-22-9-11-27-12-10-22/h3-6,16H,7-12H2,1-2H3,(H,21,24,26)/p+1/b20-14+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.433 g/mol  logS: -3.07452  SlogP: -0.42998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127663  Sterimol/B1: 2.18908  Sterimol/B2: 3.52654  Sterimol/B3: 5.31869
  Sterimol/B4: 9.31182  Sterimol/L: 16.7719 
 
 Surface and Volume Properties
  Accessible surface: 658.935  Positive charged surface: 462.161  Negative charged surface: 196.774  Volume: 358.75
  Hydrophobic surface: 490.711  Hydrophilic surface: 168.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03519123
PUBCHEM-ZINC06064573