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NCID-ZINC05597210

 MMsINC code: MMs02478811
Type: Neutral
Formula: C26H32N5O+
SMILES:   O=C(NCCCN(C)C)c1[n+](n-2c(c1)/C(/c1c-2cccc1)=C\c1ccc(N(C)C)c
c1)C
InChI:   InChI=1/C26H31N5O/c1-28(2)16-8-15-27-26(32)25-18-24-22(17-19-11-13-20(14-12-19)29(3)4)21-9-6-7-10-23(21)31(24)30(25)5/h6-7,9-14,17-18H,8,15-16H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.576 g/mol  logS: -4.26672  SlogP: 3.12809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356616  Sterimol/B1: 2.00129  Sterimol/B2: 3.25467  Sterimol/B3: 3.30895
  Sterimol/B4: 11.751  Sterimol/L: 19.5733 
 
 Surface and Volume Properties
  Accessible surface: 740.611  Positive charged surface: 569.767  Negative charged surface: 170.844  Volume: 446.375
  Hydrophobic surface: 674.944  Hydrophilic surface: 65.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs02478812
NCID-ZINC05597210