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NCID-ZINC01726578

 MMsINC code: MMs02350293
Type: Ionized
Formula: C21H30NO+
SMILES:   Oc1c(cc(cc1C[NH2+]C(C)(C)C)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C21H29NO/c1-20(2,3)17-12-16(14-22-21(4,5)6)19(23)18(13-17)15-10-8-7-9-11-15/h7-13,22-23H,14H2,1-6H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.477 g/mol  logS: -6.16663  SlogP: 4.485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116588  Sterimol/B1: 2.28996  Sterimol/B2: 2.43345  Sterimol/B3: 4.91448
  Sterimol/B4: 10.9976  Sterimol/L: 14.1884 
 
 Surface and Volume Properties
  Accessible surface: 620.216  Positive charged surface: 433.708  Negative charged surface: 185.306  Volume: 353
  Hydrophobic surface: 497.877  Hydrophilic surface: 122.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02350292
NCID-ZINC01726578