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FDA-ZINC01081579

 MMsINC code: MMs01725419
Type: Ionized
Formula: C22H27N2O2+
SMILES:   O(C(=O)C=1n2c3C4[NH+](CCCC4(C=1)CC)CCc3c1c2cccc1)CC
InChI:   InChI=1/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/p+1/t20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.47 g/mol  logS: -4.23408  SlogP: 2.82667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137553  Sterimol/B1: 2.21716  Sterimol/B2: 2.91536  Sterimol/B3: 5.00692
  Sterimol/B4: 11.8279  Sterimol/L: 14.1151 
 
 Surface and Volume Properties
  Accessible surface: 593.925  Positive charged surface: 421.122  Negative charged surface: 168.189  Volume: 357.125
  Hydrophobic surface: 493.89  Hydrophilic surface: 100.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01725418
FDA-ZINC01081579