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ENAMINE-ZINC03367055

 MMsINC code: MMs01399273
Type: Neutral
Formula: C21H19N3O6
SMILES:   O=C1N(CCc2ccccc2)C(=O)c2c1cc(cc2)C(OC(C(=O)NC(=O)N)C)=O
InChI:   InChI=1/C21H19N3O6/c1-12(17(25)23-21(22)29)30-20(28)14-7-8-15-16(11-14)19(27)24(18(15)26)10-9-13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3,(H3,22,23,25,29)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=52.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.398 g/mol  logS: -4.98013  SlogP: 1.26547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256643  Sterimol/B1: 2.16497  Sterimol/B2: 2.70526  Sterimol/B3: 5.08955
  Sterimol/B4: 5.43826  Sterimol/L: 23.4725 
 
 Surface and Volume Properties
  Accessible surface: 699.859  Positive charged surface: 399.293  Negative charged surface: 300.566  Volume: 369.875
  Hydrophobic surface: 414.984  Hydrophilic surface: 284.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.