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ENAMINE-ZINC05270780

 MMsINC code: MMs01606628
Type: Neutral
Formula: C24H22N3O3+
SMILES:   O(C(=O)c1[nH+]c2n(c1)C=CC(=C2)C)CC(=O)NC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H21N3O3/c1-17-12-13-27-15-20(25-21(27)14-17)24(29)30-16-22(28)26-23(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,23H,16H2,1H3,(H,26,28)/p+1

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Potential Energy
Epot(MMFF94)=70.8586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.458 g/mol  logS: -5.16475  SlogP: 3.3479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788253  Sterimol/B1: 2.86184  Sterimol/B2: 4.7983  Sterimol/B3: 6.15734
  Sterimol/B4: 6.25949  Sterimol/L: 19.4962 
 
 Surface and Volume Properties
  Accessible surface: 719.431  Positive charged surface: 451.685  Negative charged surface: 267.745  Volume: 394.75
  Hydrophobic surface: 567.334  Hydrophilic surface: 152.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01606629
ENAMINE-ZINC05270780