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PUBCHEM-ZINC03738228

 MMsINC code: MMs03065202
Type: Ionized
Formula: C24H31N2O2+
SMILES:   O(CC(C)C)c1ccc(cc1OC)C1[NH2+]CCc2c1[nH]c1c2c(cc(c1)C)C
InChI:   InChI=1/C24H30N2O2/c1-14(2)13-28-20-7-6-17(12-21(20)27-5)23-24-18(8-9-25-23)22-16(4)10-15(3)11-19(22)26-24/h6-7,10-12,14,23,25-26H,8-9,13H2,1-5H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.524 g/mol  logS: -5.27493  SlogP: 4.13251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112229  Sterimol/B1: 2.16324  Sterimol/B2: 3.59879  Sterimol/B3: 5.5096
  Sterimol/B4: 9.31184  Sterimol/L: 18.0518 
 
 Surface and Volume Properties
  Accessible surface: 707.004  Positive charged surface: 537.163  Negative charged surface: 165.257  Volume: 400.875
  Hydrophobic surface: 607.795  Hydrophilic surface: 99.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03065201
PUBCHEM-ZINC03738228