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CHEMDIV-ZINC02944423

 MMsINC code: MMs00896220
Type: Neutral
Formula: C25H32N2O5
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(N(CC)CC)=CC=3)C(NC(=O)C)CCc2cc1OC
InChI:   InChI=1/C25H32N2O5/c1-7-27(8-2)20-12-10-17-18(14-21(20)29)19(26-15(3)28)11-9-16-13-22(30-4)24(31-5)25(32-6)23(16)17/h10,12-14,19H,7-9,11H2,1-6H3,(H,26,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.54 g/mol  logS: -4.70984  SlogP: 3.28147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.209674  Sterimol/B1: 2.38682  Sterimol/B2: 3.45081  Sterimol/B3: 7.33195
  Sterimol/B4: 9.55703  Sterimol/L: 16.6593 
 
 Surface and Volume Properties
  Accessible surface: 719.381  Positive charged surface: 561.95  Negative charged surface: 157.431  Volume: 430.125
  Hydrophobic surface: 589.978  Hydrophilic surface: 129.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.