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PUBCHEM-ZINC02086847

 MMsINC code: MMs02871498
Type: Ionized
Formula: C25H37N2O3+
SMILES:   O(CCC[NH+](CC(C)C)CC(C)C)c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1
InChI:   InChI=1/C25H36N2O3/c1-18(2)16-26(17-19(3)4)13-8-14-30-21-10-7-9-20(15-21)27-24(28)22-11-5-6-12-23(22)25(27)29/h7,9-10,15,18-19H,5-6,8,11-14,16-17H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.582 g/mol  logS: -5.0724  SlogP: 3.3962  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.039792  Sterimol/B1: 3.13557  Sterimol/B2: 4.13306  Sterimol/B3: 4.16939
  Sterimol/B4: 9.03631  Sterimol/L: 21.7533 
 
 Surface and Volume Properties
  Accessible surface: 770.35  Positive charged surface: 553.69  Negative charged surface: 216.66  Volume: 441
  Hydrophobic surface: 614.808  Hydrophilic surface: 155.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02871497
PUBCHEM-ZINC02086847