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ENAMINE-ZINC04485167

 MMsINC code: MMs01541361
Type: Neutral
Formula: C21H24N3O3+
SMILES:   O(C(=O)c1[nH+]c2n(c1)C=CC=C2)CC(=O)N(Cc1ccccc1)C(C)(C)C
InChI:   InChI=1/C21H23N3O3/c1-21(2,3)24(13-16-9-5-4-6-10-16)19(25)15-27-20(26)17-14-23-12-8-7-11-18(23)22-17/h4-12,14H,13,15H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=78.8566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.441 g/mol  logS: -3.94209  SlogP: 3.0502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640358  Sterimol/B1: 2.41636  Sterimol/B2: 2.50113  Sterimol/B3: 5.17141
  Sterimol/B4: 8.31104  Sterimol/L: 18.5222 
 
 Surface and Volume Properties
  Accessible surface: 640.369  Positive charged surface: 424.368  Negative charged surface: 216.001  Volume: 365.125
  Hydrophobic surface: 457.533  Hydrophilic surface: 182.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01541362
ENAMINE-ZINC04485167