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PUBCHEM-ZINC02122761

 MMsINC code: MMs02873796
Type: Neutral
Formula: C23H25N3O4
SMILES:   O(C)c1ccccc1NC(=O)C(N1CCC1=O)c1c2cc(OC)ccc2n(C)c1C
InChI:   InChI=1/C23H25N3O4/c1-14-21(16-13-15(29-3)9-10-18(16)25(14)2)22(26-12-11-20(26)27)23(28)24-17-7-5-6-8-19(17)30-4/h5-10,13,22H,11-12H2,1-4H3,(H,24,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -4.05027  SlogP: 3.87072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179447  Sterimol/B1: 4.20073  Sterimol/B2: 4.9373  Sterimol/B3: 5.56925
  Sterimol/B4: 7.94923  Sterimol/L: 14.3879 
 
 Surface and Volume Properties
  Accessible surface: 660.511  Positive charged surface: 423.017  Negative charged surface: 165.309  Volume: 388.75
  Hydrophobic surface: 580.683  Hydrophilic surface: 79.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.