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COMGENEX-ZINC04382271

 MMsINC code: MMs01135767
Type: Ionized
Formula: C22H32N3O3+
SMILES:   O=C1NC(=NC2=C1C[NH+](CC2)CC(O)COC(C)(C)C)Cc1cc(ccc1)C
InChI:   InChI=1/C22H31N3O3/c1-15-6-5-7-16(10-15)11-20-23-19-8-9-25(13-18(19)21(27)24-20)12-17(26)14-28-22(2,3)4/h5-7,10,17,26H,8-9,11-14H2,1-4H3,(H,23,24,27)/p+1/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.516 g/mol  logS: -4.10427  SlogP: 0.78449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041395  Sterimol/B1: 2.35872  Sterimol/B2: 2.96407  Sterimol/B3: 4.69486
  Sterimol/B4: 6.39305  Sterimol/L: 21.7138 
 
 Surface and Volume Properties
  Accessible surface: 714.62  Positive charged surface: 516.345  Negative charged surface: 198.275  Volume: 397
  Hydrophobic surface: 546.74  Hydrophilic surface: 167.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01135766
COMGENEX-ZINC04382271