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PUBCHEM-ZINC06626451

 MMsINC code: MMs03828499
Type: Ionized
Formula: C21H25N4O4+
SMILES:   o1cc(nc1C1CC[NH2+]CC1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C21H24N4O4/c1-28-21(27)17(10-14-11-23-16-5-3-2-4-15(14)16)24-19(26)18-12-29-20(25-18)13-6-8-22-9-7-13/h2-5,11-13,17,22-23H,6-10H2,1H3,(H,24,26)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.455 g/mol  logS: -3.06224  SlogP: 1.11077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972134  Sterimol/B1: 2.32448  Sterimol/B2: 2.78826  Sterimol/B3: 5.54312
  Sterimol/B4: 10.7607  Sterimol/L: 16.3455 
 
 Surface and Volume Properties
  Accessible surface: 686.128  Positive charged surface: 491.269  Negative charged surface: 191.94  Volume: 378.375
  Hydrophobic surface: 501.745  Hydrophilic surface: 184.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03828498
PUBCHEM-ZINC06626451