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NCID-ZINC01641643

 MMsINC code: MMs02283640
Type: Ionized
Formula: C21H32N2O2+2
SMILES:   Oc1c(cc(cc1C)Cc1cc(C[NH+](C)C)c(O)c(c1)C)C[NH+](C)C
InChI:   InChI=1/C21H30N2O2/c1-14-7-16(10-18(20(14)24)12-22(3)4)9-17-8-15(2)21(25)19(11-17)13-23(5)6/h7-8,10-11,24-25H,9,12-13H2,1-6H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.499 g/mol  logS: -2.79242  SlogP: 1.12721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197952  Sterimol/B1: 2.11013  Sterimol/B2: 3.09857  Sterimol/B3: 6.47815
  Sterimol/B4: 8.94254  Sterimol/L: 15.9417 
 
 Surface and Volume Properties
  Accessible surface: 664.811  Positive charged surface: 558.943  Negative charged surface: 105.868  Volume: 375.25
  Hydrophobic surface: 522.985  Hydrophilic surface: 141.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02283639
NCID-ZINC01641643