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IBS-ZINC06664103

 MMsINC code: MMs01963451
Type: Ionized
Formula: C24H28N5O2+
SMILES:   O=C(NC(C(=O)N1CCC2([NH2+]CCc3[nH]cnc23)CC1)C)c1cc2c(cc1)cccc
2
InChI:   InChI=1/C24H27N5O2/c1-16(28-22(30)19-7-6-17-4-2-3-5-18(17)14-19)23(31)29-12-9-24(10-13-29)21-20(8-11-27-24)25-15-26-21/h2-7,14-16,27H,8-13H2,1H3,(H,25,26)(H,28,30)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.521 g/mol  logS: -4.95944  SlogP: 1.63007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490286  Sterimol/B1: 2.65478  Sterimol/B2: 3.34386  Sterimol/B3: 5.21409
  Sterimol/B4: 6.11855  Sterimol/L: 21.8385 
 
 Surface and Volume Properties
  Accessible surface: 706.489  Positive charged surface: 490.094  Negative charged surface: 205.58  Volume: 409.375
  Hydrophobic surface: 551.668  Hydrophilic surface: 154.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs01963450
IBS-ZINC06664103