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NCID-ZINC05808497

MMsINC code: MMs02498537

Type: Ionized
Formula: C23H31N5O2+2
SMILES:   O=C(NCC[NH+](C)C)c1c2c(nc3c(c2)cccc3)c(cc1)C(=O)NCC[NH+](C)C
InChI:   InChI=1/C23H29N5O2/c1-27(2)13-11-24-22(29)17-9-10-18(23(30)25-12-14-28(3)4)21-19(17)15-16-7-5-6-8-20(16)26-21/h5-10,15H,11-14H2,1-4H3,(H,24,29)(H,25,30)/p+2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.9919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.534 g/mol  logS: -3.85936  SlogP: -0.8634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283563  Sterimol/B1: 2.49632  Sterimol/B2: 2.55211  Sterimol/B3: 4.55855
  Sterimol/B4: 10.1715  Sterimol/L: 20.9333 
 
 Surface and Volume Properties
  Accessible surface: 745.01  Positive charged surface: 582.018  Negative charged surface: 152.906  Volume: 417.25
  Hydrophobic surface: 540.151  Hydrophilic surface: 204.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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MMs02498536
NCID-ZINC05808497