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CHEMDIV-ZINC04686557

 MMsINC code: MMs00942009
Type: Neutral
Formula: C22H32N2O2
SMILES:   O=C1N(C(C)c2ccccc2)C(CC1)(C(=O)NC1CCCC(C)C1C)C
InChI:   InChI=1/C22H32N2O2/c1-15-9-8-12-19(16(15)2)23-21(26)22(4)14-13-20(25)24(22)17(3)18-10-6-5-7-11-18/h5-7,10-11,15-17,19H,8-9,12-14H2,1-4H3,(H,23,26)/t15-,16+,17-,19+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.51 g/mol  logS: -4.67267  SlogP: 4.1651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164658  Sterimol/B1: 2.77197  Sterimol/B2: 4.42488  Sterimol/B3: 5.5647
  Sterimol/B4: 5.78225  Sterimol/L: 16.116 
 
 Surface and Volume Properties
  Accessible surface: 596.895  Positive charged surface: 385.999  Negative charged surface: 210.896  Volume: 376
  Hydrophobic surface: 488.744  Hydrophilic surface: 108.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.