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CHEMDIV-ZINC06753215

 MMsINC code: MMs01016383
Type: Neutral
Formula: C23H25N3O5
SMILES:   O(C)c1cc(ccc1OC)C1N(CCOC)C(=O)c2[nH]nc(c12)-c1cc(ccc1O)C
InChI:   InChI=1/C23H25N3O5/c1-13-5-7-16(27)15(11-13)20-19-21(25-24-20)23(28)26(9-10-29-2)22(19)14-6-8-17(30-3)18(12-14)31-4/h5-8,11-12,22,27H,9-10H2,1-4H3,(H,24,25)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=128.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -4.65483  SlogP: 3.39502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.513079  Sterimol/B1: 2.22135  Sterimol/B2: 3.37526  Sterimol/B3: 8.00943
  Sterimol/B4: 10.6121  Sterimol/L: 13.6357 
 
 Surface and Volume Properties
  Accessible surface: 678.577  Positive charged surface: 507.84  Negative charged surface: 170.737  Volume: 402.625
  Hydrophobic surface: 515.815  Hydrophilic surface: 162.762
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.