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NCID-ZINC01572596

 MMsINC code: MMs02232294
Type: Ionized
Formula: C26H34NO4+
SMILES:   O(C(=O)C(C)(C)C)c1cc2c(cc1OC(=O)C(C)(C)C)CC[NH2+]CC2c1ccccc1
InChI:   InChI=1/C26H33NO4/c1-25(2,3)23(28)30-21-14-18-12-13-27-16-20(17-10-8-7-9-11-17)19(18)15-22(21)31-24(29)26(4,5)6/h7-11,14-15,20,27H,12-13,16H2,1-6H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.561 g/mol  logS: -4.90645  SlogP: 3.84097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945494  Sterimol/B1: 2.45951  Sterimol/B2: 3.94439  Sterimol/B3: 5.01585
  Sterimol/B4: 9.30088  Sterimol/L: 15.019 
 
 Surface and Volume Properties
  Accessible surface: 706.623  Positive charged surface: 494.947  Negative charged surface: 211.676  Volume: 439.625
  Hydrophobic surface: 534.546  Hydrophilic surface: 172.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02232293
NCID-ZINC01572596