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IBS-ZINC03985196

 MMsINC code: MMs01873396
Type: Neutral
Formula: C24H25N3O4
SMILES:   O1c2c(cc3c4CCCCc4oc3c2)C(C)=C(CC(=O)NCCCn2ccnc2)C1=O
InChI:   InChI=1/C24H25N3O4/c1-15-17-11-19-16-5-2-3-6-20(16)30-22(19)13-21(17)31-24(29)18(15)12-23(28)26-7-4-9-27-10-8-25-14-27/h8,10-11,13-14H,2-7,9,12H2,1H3,(H,26,28)

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Potential Energy
Epot(MMFF94)=75.5705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -6.19396  SlogP: 4.06354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03035  Sterimol/B1: 2.2503  Sterimol/B2: 3.75986  Sterimol/B3: 4.98356
  Sterimol/B4: 6.2227  Sterimol/L: 22.8519 
 
 Surface and Volume Properties
  Accessible surface: 719.216  Positive charged surface: 518.461  Negative charged surface: 195.491  Volume: 397.5
  Hydrophobic surface: 575.964  Hydrophilic surface: 143.252
 
 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.