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PUBCHEM-ZINC02972483

 MMsINC code: MMs02970064
Type: Ionized
Formula: C22H31N4O2+
SMILES:   O(C)c1ccc(N2CC[NH+](CC2)C(CNC(=O)C(C)C)c2cccnc2)cc1
InChI:   InChI=1/C22H30N4O2/c1-17(2)22(27)24-16-21(18-5-4-10-23-15-18)26-13-11-25(12-14-26)19-6-8-20(28-3)9-7-19/h4-10,15,17,21H,11-14,16H2,1-3H3,(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)=100.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -2.47824  SlogP: 1.4041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898182  Sterimol/B1: 2.7146  Sterimol/B2: 3.2489  Sterimol/B3: 5.1199
  Sterimol/B4: 11.1988  Sterimol/L: 17.9087 
 
 Surface and Volume Properties
  Accessible surface: 683.676  Positive charged surface: 538.058  Negative charged surface: 145.618  Volume: 397.625
  Hydrophobic surface: 582.205  Hydrophilic surface: 101.471
 
 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:


MMs02970063
PUBCHEM-ZINC02972483