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ENAMINE-ZINC05211020

 MMsINC code: MMs01597465
Type: Neutral
Formula: C24H25N3O3
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)C(C(=O)N1c2c(CC1C)cccc2)C
InChI:   InChI=1/C24H25N3O3/c1-15-14-19-10-8-9-13-21(19)26(15)23(28)18(4)30-24(29)22-16(2)25-27(17(22)3)20-11-6-5-7-12-20/h5-13,15,18H,14H2,1-4H3/t15-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=155.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -5.27603  SlogP: 4.01221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776151  Sterimol/B1: 2.26155  Sterimol/B2: 2.63127  Sterimol/B3: 5.34184
  Sterimol/B4: 8.86741  Sterimol/L: 19.2163 
 
 Surface and Volume Properties
  Accessible surface: 691.778  Positive charged surface: 394.505  Negative charged surface: 297.273  Volume: 397.125
  Hydrophobic surface: 587.466  Hydrophilic surface: 104.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.