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CHEMDIV-ZINC06752975

 MMsINC code: MMs01016146
Type: Neutral
Formula: C24H27N3O4
SMILES:   O(CC)c1ccc(cc1OC)C1N(CCCC)C(=O)c2[nH]nc(c12)-c1ccccc1O
InChI:   InChI=1/C24H27N3O4/c1-4-6-13-27-23(15-11-12-18(31-5-2)19(14-15)30-3)20-21(25-26-22(20)24(27)29)16-9-7-8-10-17(16)28/h7-12,14,23,28H,4-6,13H2,1-3H3,(H,25,26)/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=144.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -5.40968  SlogP: 4.6304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221905  Sterimol/B1: 4.4041  Sterimol/B2: 4.69702  Sterimol/B3: 5.03164
  Sterimol/B4: 8.37521  Sterimol/L: 15.9717 
 
 Surface and Volume Properties
  Accessible surface: 675.674  Positive charged surface: 468.966  Negative charged surface: 206.707  Volume: 405.25
  Hydrophobic surface: 470.57  Hydrophilic surface: 205.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.