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NCID-ZINC05848827

 MMsINC code: MMs02507329
Type: Ionized
Formula: C23H33N5O+2
SMILES:   O=C(NCC[NH+](C)C)c1c2nc3c(cccc3C)c(NCC[NH+](C)C)c2ccc1
InChI:   InChI=1/C23H31N5O/c1-16-8-6-9-17-20(16)26-22-18(21(17)24-12-14-27(2)3)10-7-11-19(22)23(29)25-13-15-28(4)5/h6-11H,12-15H2,1-5H3,(H,24,26)(H,25,29)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.551 g/mol  logS: -3.67016  SlogP: 0.12712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543159  Sterimol/B1: 3.28661  Sterimol/B2: 3.51228  Sterimol/B3: 4.51446
  Sterimol/B4: 8.7301  Sterimol/L: 19.648 
 
 Surface and Volume Properties
  Accessible surface: 711.115  Positive charged surface: 570.119  Negative charged surface: 132.057  Volume: 419.75
  Hydrophobic surface: 529.978  Hydrophilic surface: 181.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02507328
NCID-ZINC05848827