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ENAMINE-ZINC03420016

 MMsINC code: MMs01431357
Type: Neutral
Formula: C23H21N3O4
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(OCC(=O)N1CCc3c(C1)cccc3)=O)CCC2
InChI:   InChI=1/C23H21N3O4/c27-21(25-11-9-15-4-1-2-5-17(15)13-25)14-30-23(29)16-7-8-18-19(12-16)24-20-6-3-10-26(20)22(18)28/h1-2,4-5,7-8,12H,3,6,9-11,13-14H2

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Potential Energy
Epot(MMFF94)=80.3574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -4.71807  SlogP: 2.97427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020787  Sterimol/B1: 2.097  Sterimol/B2: 3.50069  Sterimol/B3: 4.87962
  Sterimol/B4: 5.76563  Sterimol/L: 21.7976 
 
 Surface and Volume Properties
  Accessible surface: 677.64  Positive charged surface: 435.559  Negative charged surface: 242.081  Volume: 375.25
  Hydrophobic surface: 545.654  Hydrophilic surface: 131.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.