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NCID-ZINC01646734

 MMsINC code: MMs02287368
Type: Neutral
Formula: C25H24N4O6
SMILES:   Oc1cc(ccc1O)\C=C(/C(=O)NCCCCCNC(=O)\C(=C\c1cc(O)c(O)cc1)\C#N
)\C#N
InChI:   InChI=1/C25H24N4O6/c26-14-18(10-16-4-6-20(30)22(32)12-16)24(34)28-8-2-1-3-9-29-25(35)19(15-27)11-17-5-7-21(31)23(33)13-17/h4-7,10-13,30-33H,1-3,8-9H2,(H,28,34)(H,29,35)/b18-10+,19-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.489 g/mol  logS: -4.41455  SlogP: 2.42587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01301  Sterimol/B1: 2.72249  Sterimol/B2: 3.74125  Sterimol/B3: 4.68205
  Sterimol/B4: 5.12463  Sterimol/L: 27.7135 
 
 Surface and Volume Properties
  Accessible surface: 831.109  Positive charged surface: 504.917  Negative charged surface: 326.191  Volume: 437.375
  Hydrophobic surface: 444.199  Hydrophilic surface: 386.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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.