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PUBCHEM-ZINC06385085

 MMsINC code: MMs03699338
Type: Neutral
Formula: C23H30N2O3
SMILES:   OC1C(O)C(N(CC)C(=O)N(CC)C1Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C23H30N2O3/c1-3-24-19(15-17-11-7-5-8-12-17)21(26)22(27)20(25(4-2)23(24)28)16-18-13-9-6-10-14-18/h5-14,19-22,26-27H,3-4,15-16H2,1-2H3/t19-,20-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.504 g/mol  logS: -3.44927  SlogP: 2.70814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263878  Sterimol/B1: 2.77491  Sterimol/B2: 2.81142  Sterimol/B3: 6.27966
  Sterimol/B4: 9.82553  Sterimol/L: 12.7902 
 
 Surface and Volume Properties
  Accessible surface: 608.932  Positive charged surface: 392.882  Negative charged surface: 216.05  Volume: 388.125
  Hydrophobic surface: 496.264  Hydrophilic surface: 112.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.