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CHEMBRIDGE-ZINC01169061

 MMsINC code: MMs00678842
Type: Neutral
Formula: C25H25N3O3
SMILES:   O(CC)c1cc(ccc1OC)C(Nc1nccc(c1)C)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C25H25N3O3/c1-4-31-21-15-18(8-10-20(21)30-3)23(28-22-14-16(2)11-13-26-22)19-9-7-17-6-5-12-27-24(17)25(19)29/h5-15,23,29H,4H2,1-3H3,(H,26,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -4.89874  SlogP: 5.34812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.346026  Sterimol/B1: 2.48472  Sterimol/B2: 4.69715  Sterimol/B3: 8.34634
  Sterimol/B4: 8.63925  Sterimol/L: 14.9416 
 
 Surface and Volume Properties
  Accessible surface: 717.779  Positive charged surface: 501.483  Negative charged surface: 210.887  Volume: 407.5
  Hydrophobic surface: 607.246  Hydrophilic surface: 110.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.