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CHEMBRIDGE-ZINC04700216

 MMsINC code: MMs00777797
Type: Neutral
Formula: C23H30N2O3
SMILES:   O(C)c1cc(OC)ccc1CN1CCC(CC1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C23H30N2O3/c1-17(18-7-5-4-6-8-18)24-23(26)19-11-13-25(14-12-19)16-20-9-10-21(27-2)15-22(20)28-3/h4-10,15,17,19H,11-14,16H2,1-3H3,(H,24,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.504 g/mol  logS: -3.93363  SlogP: 4.1551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100158  Sterimol/B1: 3.72695  Sterimol/B2: 3.76757  Sterimol/B3: 4.99193
  Sterimol/B4: 7.69176  Sterimol/L: 16.5222 
 
 Surface and Volume Properties
  Accessible surface: 702.753  Positive charged surface: 523.542  Negative charged surface: 179.211  Volume: 393
  Hydrophobic surface: 637.547  Hydrophilic surface: 65.206
 
 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


MMs00777798
CHEMBRIDGE-ZINC04700216