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CHEMDIV-ZINC06752976

 MMsINC code: MMs01016147
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-/m0/s1

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Potential Energy
Epot(MMFF94)=135.67 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: 0.292739  Sterimol/B1: 3.86302  Sterimol/B2: 6.54407  Sterimol/B3: 7.19195
  Sterimol/B4: 7.36254  Sterimol/L: 14.8347 
 
 Surface and Volume Properties
  Accessible surface: 695.278  Positive charged surface: 477.922  Negative charged surface: 217.357  Volume: 407.625
  Hydrophobic surface: 493.306  Hydrophilic surface: 201.972
 
 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.