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CHEMDIV-ZINC04686560

 MMsINC code: MMs00942011
Type: Neutral
Formula: C22H32N2O2
SMILES:   O=C1N(CCc2ccccc2)C(CC1)(C(=O)NC1CCCC(C)C1C)C
InChI:   InChI=1/C22H32N2O2/c1-16-8-7-11-19(17(16)2)23-21(26)22(3)14-12-20(25)24(22)15-13-18-9-5-4-6-10-18/h4-6,9-10,16-17,19H,7-8,11-15H2,1-3H3,(H,23,26)/t16-,17+,19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.51 g/mol  logS: -4.40693  SlogP: 3.55107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22595  Sterimol/B1: 2.25695  Sterimol/B2: 3.64855  Sterimol/B3: 5.19011
  Sterimol/B4: 9.43313  Sterimol/L: 14.7301 
 
 Surface and Volume Properties
  Accessible surface: 587.394  Positive charged surface: 384.068  Negative charged surface: 203.326  Volume: 372.75
  Hydrophobic surface: 493.668  Hydrophilic surface: 93.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.