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NCID-ZINC05731950

 MMsINC code: MMs02491225
Type: Neutral
Formula: C25H32N2O7
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(N(CCO)CCO)=CC=3)C(NC(=O)C)CCc2cc1
OC
InChI:   InChI=1/C25H32N2O7/c1-15(30)26-19-7-5-16-13-22(32-2)24(33-3)25(34-4)23(16)17-6-8-20(21(31)14-18(17)19)27(9-11-28)10-12-29/h6,8,13-14,19,28-29H,5,7,9-12H2,1-4H3,(H,26,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.538 g/mol  logS: -3.65034  SlogP: 1.22627  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.219913  Sterimol/B1: 2.20364  Sterimol/B2: 3.64619  Sterimol/B3: 6.15849
  Sterimol/B4: 10.2336  Sterimol/L: 17.0252 
 
 Surface and Volume Properties
  Accessible surface: 729.554  Positive charged surface: 591.356  Negative charged surface: 138.198  Volume: 445.75
  Hydrophobic surface: 555.847  Hydrophilic surface: 173.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.