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NCID-ZINC05373832

 MMsINC code: MMs02456837
Type: Ionized
Formula: C26H31N2O5+
SMILES:   O(C)c1cc2c(cc1OC)ccnc2C1(O)CC2[NH+](CC1)CCc1cc(OC)c(OC)cc12
InChI:   InChI=1/C26H30N2O5/c1-30-21-11-16-5-8-27-25(19(16)14-24(21)33-4)26(29)7-10-28-9-6-17-12-22(31-2)23(32-3)13-18(17)20(28)15-26/h5,8,11-14,20,29H,6-7,9-10,15H2,1-4H3/p+1/t20-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.543 g/mol  logS: -4.50773  SlogP: 2.83987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163393  Sterimol/B1: 3.02966  Sterimol/B2: 4.41915  Sterimol/B3: 6.58661
  Sterimol/B4: 8.2126  Sterimol/L: 16.8618 
 
 Surface and Volume Properties
  Accessible surface: 712.891  Positive charged surface: 597.305  Negative charged surface: 106.81  Volume: 440.875
  Hydrophobic surface: 635.966  Hydrophilic surface: 76.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02456836
NCID-ZINC05373832