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PUBCHEM-ZINC02114084

 MMsINC code: MMs02873355
Type: Neutral
Formula: C23H25N3O4
SMILES:   O(C)c1cc(NC(=O)C(N2CCC2=O)c2c3cc(OC)ccc3n(C)c2C)ccc1
InChI:   InChI=1/C23H25N3O4/c1-14-21(18-13-17(30-4)8-9-19(18)25(14)2)22(26-11-10-20(26)27)23(28)24-15-6-5-7-16(12-15)29-3/h5-9,12-13,22H,10-11H2,1-4H3,(H,24,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.839 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: 0.0714182  Sterimol/B1: 2.32073  Sterimol/B2: 5.09756  Sterimol/B3: 5.62795
  Sterimol/B4: 6.6813  Sterimol/L: 15.7742 
 
 Surface and Volume Properties
  Accessible surface: 658.788  Positive charged surface: 419.99  Negative charged surface: 166.463  Volume: 391.5
  Hydrophobic surface: 574.086  Hydrophilic surface: 84.702
 
 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.