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FDA-ZINC01530707

 MMsINC code: MMs01725526
Type: Ionized
Formula: C21H28NO+
SMILES:   O=C(C(CC([NH+](C)C)C)(c1ccccc1)c1ccccc1)CC
InChI:   InChI=1/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.461 g/mol  logS: -3.87989  SlogP: 2.8749  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.386984  Sterimol/B1: 2.39847  Sterimol/B2: 2.58272  Sterimol/B3: 6.43651
  Sterimol/B4: 10.1241  Sterimol/L: 13.4461 
 
 Surface and Volume Properties
  Accessible surface: 558.663  Positive charged surface: 394.101  Negative charged surface: 164.563  Volume: 347.875
  Hydrophobic surface: 482.738  Hydrophilic surface: 75.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01725525
FDA-ZINC01530707