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IBS-ZINC02129927

 MMsINC code: MMs01792487
Type: Neutral
Formula: C23H22N4O4
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C(NCC3)C1C(=O)N(c2ccccc2C)C(=O)NC1=O
InChI:   InChI=1/C23H22N4O4/c1-12-5-3-4-6-17(12)27-22(29)18(21(28)26-23(27)30)20-19-14(9-10-24-20)15-11-13(31-2)7-8-16(15)25-19/h3-8,11,18,20,24-25H,9-10H2,1-2H3,(H,26,28,30)/t18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -4.37452  SlogP: 2.66639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191293  Sterimol/B1: 2.52709  Sterimol/B2: 5.74687  Sterimol/B3: 6.18241
  Sterimol/B4: 6.3433  Sterimol/L: 15.9537 
 
 Surface and Volume Properties
  Accessible surface: 632.963  Positive charged surface: 409.441  Negative charged surface: 219.024  Volume: 380.875
  Hydrophobic surface: 481.557  Hydrophilic surface: 151.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.