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SPECS-ZINC04651128

 MMsINC code: MMs03941081
Type: Ionized
Formula: C27H36N3O2+
SMILES:   O(CCCC)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NCCC[NH+](CC)CC
InChI:   InChI=1/C27H35N3O2/c1-4-7-18-32-22-13-10-12-21(19-22)26-20-24(23-14-8-9-15-25(23)29-26)27(31)28-16-11-17-30(5-2)6-3/h8-10,12-15,19-20H,4-7,11,16-18H2,1-3H3,(H,28,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.604 g/mol  logS: -6.339  SlogP: 4.1253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212827  Sterimol/B1: 3.56438  Sterimol/B2: 4.07181  Sterimol/B3: 4.78625
  Sterimol/B4: 9.08948  Sterimol/L: 24.1811 
 
 Surface and Volume Properties
  Accessible surface: 840.059  Positive charged surface: 585.695  Negative charged surface: 245.085  Volume: 465.75
  Hydrophobic surface: 699.461  Hydrophilic surface: 140.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03941080
SPECS-ZINC04651128