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CHEMDIV-ZINC04568923

 MMsINC code: MMs00937922
Type: Neutral
Formula: C22H32N2O3
SMILES:   O(C(=O)C1CCN(CC1)C(C(=O)NC1CCCC1)c1ccc(cc1)C)CC
InChI:   InChI=1/C22H32N2O3/c1-3-27-22(26)18-12-14-24(15-13-18)20(17-10-8-16(2)9-11-17)21(25)23-19-6-4-5-7-19/h8-11,18-20H,3-7,12-15H2,1-2H3,(H,23,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.509 g/mol  logS: -3.90298  SlogP: 3.46552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644202  Sterimol/B1: 3.51403  Sterimol/B2: 4.04307  Sterimol/B3: 5.23937
  Sterimol/B4: 6.91264  Sterimol/L: 19.1077 
 
 Surface and Volume Properties
  Accessible surface: 688.717  Positive charged surface: 511.057  Negative charged surface: 177.66  Volume: 383.875
  Hydrophobic surface: 611.387  Hydrophilic surface: 77.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00937923
CHEMDIV-ZINC04568923