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NCID-ZINC01646737

 MMsINC code: MMs02287370
Type: Neutral
Formula: C25H23N5O6
SMILES:   Oc1cc(ccc1O)\C=C(/C(=O)N1CCN(CC1)CNC(=O)\C(=C\c1cc(O)c(O)cc1
)\C#N)\C#N
InChI:   InChI=1/C25H23N5O6/c26-13-18(9-16-1-3-20(31)22(33)11-16)24(35)28-15-29-5-7-30(8-6-29)25(36)19(14-27)10-17-2-4-21(32)23(34)12-17/h1-4,9-12,31-34H,5-8,15H2,(H,28,35)/b18-9+,19-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.488 g/mol  logS: -3.45548  SlogP: 1.24107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238682  Sterimol/B1: 3.2662  Sterimol/B2: 3.81145  Sterimol/B3: 4.32758
  Sterimol/B4: 9.19157  Sterimol/L: 21.3185 
 
 Surface and Volume Properties
  Accessible surface: 784.397  Positive charged surface: 485.216  Negative charged surface: 299.181  Volume: 439.125
  Hydrophobic surface: 413.496  Hydrophilic surface: 370.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.