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PUBCHEM-ZINC01849393

 MMsINC code: MMs02825230
Type: Ionized
Formula: C23H30N3O4+
SMILES:   O(CC(O)C[NH2+]C(C)(C)C)c1ccc(cc1)C1=Nc2c(cc(OC)cc2)C(=O)N1C
InChI:   InChI=1/C23H29N3O4/c1-23(2,3)24-13-16(27)14-30-17-8-6-15(7-9-17)21-25-20-11-10-18(29-5)12-19(20)22(28)26(21)4/h6-12,16,24,27H,13-14H2,1-5H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -4.47576  SlogP: 1.9607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241486  Sterimol/B1: 2.2861  Sterimol/B2: 3.45057  Sterimol/B3: 3.92236
  Sterimol/B4: 7.32763  Sterimol/L: 24.314 
 
 Surface and Volume Properties
  Accessible surface: 748.144  Positive charged surface: 546.865  Negative charged surface: 201.279  Volume: 413.375
  Hydrophobic surface: 594.209  Hydrophilic surface: 153.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs02825229
PUBCHEM-ZINC01849393