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IBS-ZINC02249378

 MMsINC code: MMs01814954
Type: Ionized
Formula: C25H31N4O2+
SMILES:   O=C(N\C(=C\c1c2c(n(c1)C)cccc2)\C(=O)NCC[NH+](CC)CC)c1ccccc1
InChI:   InChI=1/C25H30N4O2/c1-4-29(5-2)16-15-26-25(31)22(27-24(30)19-11-7-6-8-12-19)17-20-18-28(3)23-14-10-9-13-21(20)23/h6-14,17-18H,4-5,15-16H2,1-3H3,(H,26,31)(H,27,30)/p+1/b22-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -4.75468  SlogP: 2.3493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678917  Sterimol/B1: 2.67654  Sterimol/B2: 3.79865  Sterimol/B3: 5.14768
  Sterimol/B4: 10.067  Sterimol/L: 18.504 
 
 Surface and Volume Properties
  Accessible surface: 778.065  Positive charged surface: 520.217  Negative charged surface: 252.641  Volume: 437.75
  Hydrophobic surface: 653.057  Hydrophilic surface: 125.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01814953
IBS-ZINC02249378