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PUBCHEM-ZINC06381849

 MMsINC code: MMs03696354
Type: Ionized
Formula: C25H41N3O+2
SMILES:   O=C(NCC(C(C)C)(CC[NH+](C)C)c1c2c(ccc1)cccc2)C[NH+](CC)CC
InChI:   InChI=1/C25H39N3O/c1-7-28(8-2)18-24(29)26-19-25(20(3)4,16-17-27(5)6)23-15-11-13-21-12-9-10-14-22(21)23/h9-15,20H,7-8,16-19H2,1-6H3,(H,26,29)/p+2/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.623 g/mol  logS: -5.18032  SlogP: 1.3091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160672  Sterimol/B1: 3.62569  Sterimol/B2: 3.75443  Sterimol/B3: 6.73708
  Sterimol/B4: 8.47288  Sterimol/L: 17.8658 
 
 Surface and Volume Properties
  Accessible surface: 736.613  Positive charged surface: 545.807  Negative charged surface: 186.359  Volume: 452.125
  Hydrophobic surface: 567.963  Hydrophilic surface: 168.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs03696353
PUBCHEM-ZINC06381849