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IBS-ZINC03985204

 MMsINC code: MMs01873409
Type: Neutral
Formula: C23H25N3O4
SMILES:   O1c2c(c3oc(C)c(c3c(c2)C)C)C(C)=C(CC(=O)NCCCn2ccnc2)C1=O
InChI:   InChI=1/C23H25N3O4/c1-13-10-18-21(22-20(13)14(2)16(4)29-22)15(3)17(23(28)30-18)11-19(27)25-6-5-8-26-9-7-24-12-26/h7,9-10,12H,5-6,8,11H2,1-4H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=88.9156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -6.05293  SlogP: 4.11006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325666  Sterimol/B1: 2.56719  Sterimol/B2: 3.39703  Sterimol/B3: 4.68067
  Sterimol/B4: 7.42433  Sterimol/L: 20.9321 
 
 Surface and Volume Properties
  Accessible surface: 711.276  Positive charged surface: 478.597  Negative charged surface: 226.623  Volume: 391.125
  Hydrophobic surface: 580.322  Hydrophilic surface: 130.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.