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PUBCHEM-ZINC06247997

 MMsINC code: MMs03637649
Type: Ionized
Formula: C24H27N4O3+
SMILES:   O(C)c1cc(ccc1OC)C(Nc1ccc(cc1)C(=[NH2+])N)C(=O)NCc1ccccc1
InChI:   InChI=1/C24H26N4O3/c1-30-20-13-10-18(14-21(20)31-2)22(24(29)27-15-16-6-4-3-5-7-16)28-19-11-8-17(9-12-19)23(25)26/h3-14,22,28H,15H2,1-2H3,(H3,25,26)(H,27,29)/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -5.41896  SlogP: 1.9997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147272  Sterimol/B1: 2.50966  Sterimol/B2: 3.46062  Sterimol/B3: 6.15196
  Sterimol/B4: 10.9054  Sterimol/L: 18.9721 
 
 Surface and Volume Properties
  Accessible surface: 752.951  Positive charged surface: 537.561  Negative charged surface: 215.391  Volume: 418
  Hydrophobic surface: 565.84  Hydrophilic surface: 187.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs03637648
PUBCHEM-ZINC06247997