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ENAMINE-ZINC03371944

MMsINC code: MMs01402386

Type: Neutral
Formula: C24H32N3O3+
SMILES:   O1CCOc2c1cc(NC(=O)CNc1ccccc1C[NH+](C)C1CCCCC1)cc2
InChI:   InChI=1/C24H31N3O3/c1-27(20-8-3-2-4-9-20)17-18-7-5-6-10-21(18)25-16-24(28)26-19-11-12-22-23(15-19)30-14-13-29-22/h5-7,10-12,15,20,25H,2-4,8-9,13-14,16-17H2,1H3,(H,26,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.4589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.538 g/mol  logS: -4.74557  SlogP: 3.1222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541061  Sterimol/B1: 2.16679  Sterimol/B2: 5.14576  Sterimol/B3: 6.09285
  Sterimol/B4: 7.42114  Sterimol/L: 18.1793 
 
 Surface and Volume Properties
  Accessible surface: 679.251  Positive charged surface: 514.137  Negative charged surface: 165.113  Volume: 418.875
  Hydrophobic surface: 596.926  Hydrophilic surface: 82.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01402387
ENAMINE-ZINC03371944