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IBS-ZINC02323758

 MMsINC code: MMs01832302
Type: Ionized
Formula: C23H28N5O2+
SMILES:   O=C1N=C(NC(C1)C(=O)Nc1ccc(cc1)C)N1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C23H27N5O2/c1-17-7-9-19(10-8-17)24-22(30)20-15-21(29)26-23(25-20)28-13-11-27(12-14-28)16-18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3,(H,24,30)(H,25,26,29)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.51 g/mol  logS: -4.27177  SlogP: 0.84512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534395  Sterimol/B1: 2.8432  Sterimol/B2: 3.59893  Sterimol/B3: 4.88106
  Sterimol/B4: 6.66083  Sterimol/L: 22.3991 
 
 Surface and Volume Properties
  Accessible surface: 725.039  Positive charged surface: 480.954  Negative charged surface: 244.084  Volume: 407
  Hydrophobic surface: 588.502  Hydrophilic surface: 136.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01832301
IBS-ZINC02323758