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NCID-ZINC05950459

 MMsINC code: MMs02512741
Type: Ionized
Formula: C24H38N3O3+
SMILES:   O(C(C)(C)C)C(=O)NC(C(=O)N(C)C1CCCCC1[NH+]1CCCC1)c1ccccc1
InChI:   InChI=1/C24H37N3O3/c1-24(2,3)30-23(29)25-21(18-12-6-5-7-13-18)22(28)26(4)19-14-8-9-15-20(19)27-16-10-11-17-27/h5-7,12-13,19-21H,8-11,14-17H2,1-4H3,(H,25,29)/p+1/t19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.586 g/mol  logS: -4.03784  SlogP: 2.7962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217176  Sterimol/B1: 2.85221  Sterimol/B2: 5.32826  Sterimol/B3: 5.44991
  Sterimol/B4: 9.47146  Sterimol/L: 16.593 
 
 Surface and Volume Properties
  Accessible surface: 713.786  Positive charged surface: 542.136  Negative charged surface: 171.65  Volume: 440.875
  Hydrophobic surface: 610.026  Hydrophilic surface: 103.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02512740
NCID-ZINC05950459