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IBS-ZINC00784053

 MMsINC code: MMs01758068
Type: Neutral
Formula: C24H26N4O4
SMILES:   OC(C)c1cc(NC(=O)Nc2cc(NC(=O)Nc3cc(ccc3)C(O)C)ccc2)ccc1
InChI:   InChI=1/C24H26N4O4/c1-15(29)17-6-3-8-19(12-17)25-23(31)27-21-10-5-11-22(14-21)28-24(32)26-20-9-4-7-18(13-20)16(2)30/h3-16,29-30H,1-2H3,(H2,25,27,31)(H2,26,28,32)/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.496 g/mol  logS: -5.31568  SlogP: 5.2722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227236  Sterimol/B1: 3.4524  Sterimol/B2: 3.56481  Sterimol/B3: 4.4247
  Sterimol/B4: 7.39744  Sterimol/L: 23.7715 
 
 Surface and Volume Properties
  Accessible surface: 762.746  Positive charged surface: 491.499  Negative charged surface: 271.247  Volume: 413.125
  Hydrophobic surface: 508.538  Hydrophilic surface: 254.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.