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IBS-ZINC03881754

 MMsINC code: MMs01871395
Type: Neutral
Formula: C18H25N3O4
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)NC(CC(C)C)C(O)=O)C2)=CC=C1
InChI:   InChI=1/C18H25N3O4/c1-11(2)6-14(17(23)24)19-18(25)20-8-12-7-13(10-20)15-4-3-5-16(22)21(15)9-12/h3-5,11-14H,6-10H2,1-2H3,(H,19,25)(H,23,24)/t12-,13+,14+/m1/s1

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Potential Energy
Epot(MMFF94)=56.3704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.415 g/mol  logS: -2.67847  SlogP: 1.4293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154651  Sterimol/B1: 3.25202  Sterimol/B2: 4.00001  Sterimol/B3: 4.18626
  Sterimol/B4: 7.40044  Sterimol/L: 13.5967 
 
 Surface and Volume Properties
  Accessible surface: 545.896  Positive charged surface: 390.612  Negative charged surface: 155.283  Volume: 326.625
  Hydrophobic surface: 395.21  Hydrophilic surface: 150.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01871396
IBS-ZINC03881754