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PUBCHEM-ZINC06625137

 MMsINC code: MMs03827461
Type: Neutral
Formula: C23H23N3O3
SMILES:   O(C)c1ccc2ncccc2c1-c1[nH]c2c(cc(cc2)C(O)=O)c1CCCCN
InChI:   InChI=1/C23H23N3O3/c1-29-20-10-9-18-16(6-4-12-25-18)21(20)22-15(5-2-3-11-24)17-13-14(23(27)28)7-8-19(17)26-22/h4,6-10,12-13,26H,2-3,5,11,24H2,1H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -4.80821  SlogP: 4.37127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268165  Sterimol/B1: 2.14695  Sterimol/B2: 6.65732  Sterimol/B3: 6.69076
  Sterimol/B4: 7.77013  Sterimol/L: 15.9506 
 
 Surface and Volume Properties
  Accessible surface: 662.388  Positive charged surface: 462.775  Negative charged surface: 192.851  Volume: 377.125
  Hydrophobic surface: 457.519  Hydrophilic surface: 204.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.