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PUBCHEM-ZINC03758889

 MMsINC code: MMs03072701
Type: Neutral
Formula: C23H30N2O3
SMILES:   O(CC)c1ccccc1C(N1CCC(CC1)C(O)=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H30N2O3/c1-4-28-21-8-6-5-7-20(21)22(17-9-11-19(12-10-17)24(2)3)25-15-13-18(14-16-25)23(26)27/h5-12,18,22H,4,13-16H2,1-3H3,(H,26,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.504 g/mol  logS: -3.63393  SlogP: 4.1328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211852  Sterimol/B1: 2.28018  Sterimol/B2: 2.43568  Sterimol/B3: 7.4459
  Sterimol/B4: 10.37  Sterimol/L: 16.0644 
 
 Surface and Volume Properties
  Accessible surface: 663.824  Positive charged surface: 497.896  Negative charged surface: 165.928  Volume: 390
  Hydrophobic surface: 551.213  Hydrophilic surface: 112.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.