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NCID-ZINC05808226

 MMsINC code: MMs02498268
Type: Ionized
Formula: C34H46N3O5+
SMILES:   O(Cc1ccccc1)c1ccc(cc1)C([NH2+]CC(NC(OC(C)(C)C)=O)C(=O)N(CC)C
C)COCc1ccccc1
InChI:   InChI=1/C34H45N3O5/c1-6-37(7-2)32(38)30(36-33(39)42-34(3,4)5)22-35-31(25-40-23-26-14-10-8-11-15-26)28-18-20-29(21-19-28)41-24-27-16-12-9-13-17-27/h8-21,30-31,35H,6-7,22-25H2,1-5H3,(H,36,39)/p+1/t30-,31+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 576.758 g/mol  logS: -6.78183  SlogP: 5.4769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217123  Sterimol/B1: 5.14089  Sterimol/B2: 5.50004  Sterimol/B3: 6.95251
  Sterimol/B4: 7.1578  Sterimol/L: 22.5036 
 
 Surface and Volume Properties
  Accessible surface: 941.693  Positive charged surface: 650.538  Negative charged surface: 291.155  Volume: 602.25
  Hydrophobic surface: 795.757  Hydrophilic surface: 145.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02498267
NCID-ZINC05808226