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CHEMBLOCK-ZINC04717972

 MMsINC code: MMs00572831
Type: Ionized
Formula: C24H29N2O3+
SMILES:   O(c1ccc(cc1OC)C1[NH2+]CCc2c1[nH]c1c2cc(OC)cc1)C1CCCC1
InChI:   InChI=1/C24H28N2O3/c1-27-17-8-9-20-19(14-17)18-11-12-25-23(24(18)26-20)15-7-10-21(22(13-15)28-2)29-16-5-3-4-6-16/h7-10,13-14,16,23,25-26H,3-6,11-12H2,1-2H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.507 g/mol  logS: -4.60264  SlogP: 3.81087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093086  Sterimol/B1: 2.36857  Sterimol/B2: 4.37615  Sterimol/B3: 4.51216
  Sterimol/B4: 8.83311  Sterimol/L: 19.0406 
 
 Surface and Volume Properties
  Accessible surface: 710.884  Positive charged surface: 566.641  Negative charged surface: 138.755  Volume: 397.5
  Hydrophobic surface: 638.88  Hydrophilic surface: 72.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00572830
CHEMBLOCK-ZINC04717972