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IBS-ZINC03985127

 MMsINC code: MMs01873285
Type: Neutral
Formula: C23H25N3O4
SMILES:   O1c2c(cc3c(oc(C)c3C)c2C)C(C)=C(CC(=O)NCCCn2ccnc2)C1=O
InChI:   InChI=1/C23H25N3O4/c1-13-16(4)29-21-15(3)22-18(10-17(13)21)14(2)19(23(28)30-22)11-20(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)=77.0455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -5.73948  SlogP: 4.11006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328958  Sterimol/B1: 1.98142  Sterimol/B2: 3.24394  Sterimol/B3: 3.82798
  Sterimol/B4: 8.10144  Sterimol/L: 22.4285 
 
 Surface and Volume Properties
  Accessible surface: 716.802  Positive charged surface: 492.394  Negative charged surface: 218.603  Volume: 392
  Hydrophobic surface: 590.53  Hydrophilic surface: 126.272
 
 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.