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MAYBRIDGE-ZINC00152785

 MMsINC code: MMs02142190
Type: Neutral
Formula: C18H21N3O3
SMILES:   OC(=O)CC(CC(=O)Nc1n(nc(c1)C1CC1)C)c1ccccc1
InChI:   InChI=1/C18H21N3O3/c1-21-16(11-15(20-21)13-7-8-13)19-17(22)9-14(10-18(23)24)12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3,(H,19,22)(H,23,24)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=75.0204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.384 g/mol  logS: -2.30678  SlogP: 3.2438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060187  Sterimol/B1: 2.00237  Sterimol/B2: 3.01256  Sterimol/B3: 4.04035
  Sterimol/B4: 9.2743  Sterimol/L: 17.0764 
 
 Surface and Volume Properties
  Accessible surface: 604.924  Positive charged surface: 392.372  Negative charged surface: 212.552  Volume: 321
  Hydrophobic surface: 428.934  Hydrophilic surface: 175.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02142191
MAYBRIDGE-ZINC00152785