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PUBCHEM-ZINC05979857

 MMsINC code: MMs03475229
Type: Neutral
Formula: C22H26N4O4
SMILES:   o1cc(nc1C1CCNCC1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCC)=O
InChI:   InChI=1/C22H26N4O4/c1-2-29-22(28)18(11-15-12-24-17-6-4-3-5-16(15)17)25-20(27)19-13-30-21(26-19)14-7-9-23-10-8-14/h3-6,12-14,18,23-24H,2,7-11H2,1H3,(H,25,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.474 g/mol  logS: -3.41384  SlogP: 2.52707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727738  Sterimol/B1: 2.44206  Sterimol/B2: 3.09348  Sterimol/B3: 5.3618
  Sterimol/B4: 9.89056  Sterimol/L: 17.7845 
 
 Surface and Volume Properties
  Accessible surface: 687.286  Positive charged surface: 471.214  Negative charged surface: 213.171  Volume: 391.875
  Hydrophobic surface: 518.313  Hydrophilic surface: 168.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs03475230
PUBCHEM-ZINC05979857