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PUBCHEM-ZINC06357103

 MMsINC code: MMs03683430
Type: Neutral
Formula: C21H22N4O4
SMILES:   O=C1N(c2cc(ccc2)C(=O)C)C(=O)N2C1CC(NC(=O)c1n(ccc1)C)CC2
InChI:   InChI=1/C21H22N4O4/c1-13(26)14-5-3-6-16(11-14)25-20(28)18-12-15(8-10-24(18)21(25)29)22-19(27)17-7-4-9-23(17)2/h3-7,9,11,15,18H,8,10,12H2,1-2H3,(H,22,27)/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.431 g/mol  logS: -3.04763  SlogP: 2.3165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304957  Sterimol/B1: 2.93001  Sterimol/B2: 3.37124  Sterimol/B3: 3.61156
  Sterimol/B4: 6.91893  Sterimol/L: 20.1631 
 
 Surface and Volume Properties
  Accessible surface: 657.633  Positive charged surface: 411.524  Negative charged surface: 246.109  Volume: 365.5
  Hydrophobic surface: 497.915  Hydrophilic surface: 159.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.