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ENAMINE-ZINC03241552

MMsINC code: MMs01325067

Type: Neutral
Formula: C21H25N2O3+
SMILES:   O(C(=O)c1ccc(cc1)-c1ccc(cc1)C(=O)N1CCC[NH+](CC1)C)C
InChI:   InChI=1/C21H24N2O3/c1-22-12-3-13-23(15-14-22)20(24)18-8-4-16(5-9-18)17-6-10-19(11-7-17)21(25)26-2/h4-11H,3,12-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.9586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.442 g/mol  logS: -4.45724  SlogP: 1.5008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305852  Sterimol/B1: 2.1318  Sterimol/B2: 3.56653  Sterimol/B3: 3.57602
  Sterimol/B4: 7.49271  Sterimol/L: 19.7944 
 
 Surface and Volume Properties
  Accessible surface: 640.488  Positive charged surface: 469.764  Negative charged surface: 165.239  Volume: 359.625
  Hydrophobic surface: 528.107  Hydrophilic surface: 112.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01325068
ENAMINE-ZINC03241552