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PUBCHEM-ZINC02972473

 MMsINC code: MMs02970053
Type: Ionized
Formula: C22H29N4O2+
SMILES:   O(C)c1ccc(N2CC[NH+](CC2)C(CNC(=O)C2CC2)c2cccnc2)cc1
InChI:   InChI=1/C22H28N4O2/c1-28-20-8-6-19(7-9-20)25-11-13-26(14-12-25)21(18-3-2-10-23-15-18)16-24-22(27)17-4-5-17/h2-3,6-10,15,17,21H,4-5,11-14,16H2,1H3,(H,24,27)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -2.3762  SlogP: 1.1581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570798  Sterimol/B1: 3.02359  Sterimol/B2: 4.76328  Sterimol/B3: 4.85872
  Sterimol/B4: 6.94946  Sterimol/L: 20.4775 
 
 Surface and Volume Properties
  Accessible surface: 682.361  Positive charged surface: 519.336  Negative charged surface: 163.025  Volume: 393.875
  Hydrophobic surface: 560.837  Hydrophilic surface: 121.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02970052
PUBCHEM-ZINC02972473