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CHEMSTAR-ZINC03146345

 MMsINC code: MMs01084087
Type: Neutral
Formula: C26H26N2O4
SMILES:   O(C(=O)C(C(OCC)=O)C1c2c(N(C=C1c1nc3c(cc1)cccc3)C)cccc2)CC
InChI:   InChI=1/C26H26N2O4/c1-4-31-25(29)24(26(30)32-5-2)23-18-11-7-9-13-22(18)28(3)16-19(23)21-15-14-17-10-6-8-12-20(17)27-21/h6-16,23-24H,4-5H2,1-3H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.504 g/mol  logS: -5.38948  SlogP: 4.5517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.370831  Sterimol/B1: 2.11496  Sterimol/B2: 3.31896  Sterimol/B3: 9.05725
  Sterimol/B4: 10.0971  Sterimol/L: 15.9298 
 
 Surface and Volume Properties
  Accessible surface: 703.308  Positive charged surface: 461.538  Negative charged surface: 236.889  Volume: 418.125
  Hydrophobic surface: 609.344  Hydrophilic surface: 93.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.