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IBS-ZINC03985184

 MMsINC code: MMs01873377
Type: Neutral
Formula: C22H23N3O4
SMILES:   O1c2c(c3occ(c3c(c2)C)C)C(C)=C(CC(=O)NCCCn2ccnc2)C1=O
InChI:   InChI=1/C22H23N3O4/c1-13-9-17-20(21-19(13)14(2)11-28-21)15(3)16(22(27)29-17)10-18(26)24-5-4-7-25-8-6-23-12-25/h6,8-9,11-12H,4-5,7,10H2,1-3H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=85.3139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -5.73954  SlogP: 3.80164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334117  Sterimol/B1: 2.5633  Sterimol/B2: 3.76708  Sterimol/B3: 4.65747
  Sterimol/B4: 6.41656  Sterimol/L: 21.0057 
 
 Surface and Volume Properties
  Accessible surface: 682.284  Positive charged surface: 452.681  Negative charged surface: 223.827  Volume: 375.75
  Hydrophobic surface: 551.12  Hydrophilic surface: 131.164
 
 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.