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PUBCHEM-ZINC05820045

 MMsINC code: MMs03399061
Type: Ionized
Formula: C25H32N3O2+
SMILES:   O=C1N(N(C(=O)C1(CCCC)C[NH+]1CCCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H31N3O2/c1-2-3-17-25(20-26-18-11-6-12-19-26)23(29)27(21-13-7-4-8-14-21)28(24(25)30)22-15-9-5-10-16-22/h4-5,7-10,13-16H,2-3,6,11-12,17-20H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.55 g/mol  logS: -5.76374  SlogP: 3.2268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.377138  Sterimol/B1: 2.46648  Sterimol/B2: 5.24772  Sterimol/B3: 6.92409
  Sterimol/B4: 10.7529  Sterimol/L: 13.8545 
 
 Surface and Volume Properties
  Accessible surface: 682.779  Positive charged surface: 470.618  Negative charged surface: 212.161  Volume: 423.75
  Hydrophobic surface: 618.404  Hydrophilic surface: 64.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03399060
PUBCHEM-ZINC05820045