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IBS-ZINC02129814

 MMsINC code: MMs01792447
Type: Neutral
Formula: C23H22N4O4
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C(NCC3)C1C(=O)N(c2cc(ccc2)C)C(=O)NC1=
O
InChI:   InChI=1/C23H22N4O4/c1-12-4-3-5-13(10-12)27-22(29)18(21(28)26-23(27)30)20-19-15(8-9-24-20)16-11-14(31-2)6-7-17(16)25-19/h3-7,10-11,18,20,24-25H,8-9H2,1-2H3,(H,26,28,30)/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -4.68797  SlogP: 2.66639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166608  Sterimol/B1: 2.18154  Sterimol/B2: 3.53971  Sterimol/B3: 5.5798
  Sterimol/B4: 9.66745  Sterimol/L: 16.0348 
 
 Surface and Volume Properties
  Accessible surface: 655.385  Positive charged surface: 428.346  Negative charged surface: 222.666  Volume: 382.625
  Hydrophobic surface: 502.825  Hydrophilic surface: 152.56
 
 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.