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CHEMDIV-ZINC06738020

 MMsINC code: MMs01006304
Type: Ionized
Formula: C23H27N4O4+
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCOC)cc2N1CC[NH+](CC1)CCO
InChI:   InChI=1/C23H26N4O4/c1-30-13-6-24-17-14-18(27-9-7-26(8-10-27)11-12-28)21-20-19(17)22(29)15-4-2-3-5-16(15)23(20)31-25-21/h2-5,14,24,28H,6-13H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.493 g/mol  logS: -4.38671  SlogP: 0.7947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038357  Sterimol/B1: 2.51454  Sterimol/B2: 3.45941  Sterimol/B3: 3.81855
  Sterimol/B4: 12.6768  Sterimol/L: 17.4608 
 
 Surface and Volume Properties
  Accessible surface: 702.395  Positive charged surface: 547.04  Negative charged surface: 149.688  Volume: 404
  Hydrophobic surface: 557.167  Hydrophilic surface: 145.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01006303
CHEMDIV-ZINC06738020