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ENAMINE-ZINC06553615

 MMsINC code: MMs01673246
Type: Neutral
Formula: C23H30N3O3+
SMILES:   O1C(C[NH+](CC1C)CC(=O)Nc1ccccc1C(=O)NCc1ccc(cc1)C)C
InChI:   InChI=1/C23H29N3O3/c1-16-8-10-19(11-9-16)12-24-23(28)20-6-4-5-7-21(20)25-22(27)15-26-13-17(2)29-18(3)14-26/h4-11,17-18H,12-15H2,1-3H3,(H,24,28)(H,25,27)/p+1/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -4.79432  SlogP: 1.82202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717483  Sterimol/B1: 2.81724  Sterimol/B2: 3.72342  Sterimol/B3: 4.88054
  Sterimol/B4: 8.78391  Sterimol/L: 20.809 
 
 Surface and Volume Properties
  Accessible surface: 729.225  Positive charged surface: 494.779  Negative charged surface: 234.445  Volume: 406
  Hydrophobic surface: 602.641  Hydrophilic surface: 126.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01673247
ENAMINE-ZINC06553615