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COMGENEX-ZINC06682776

 MMsINC code: MMs01180922
Type: Neutral
Formula: C22H32N2O2
SMILES:   O(C(C(=O)N(CC1CCC=CC1)CCN1CCCC1)c1ccccc1)C
InChI:   InChI=1/C22H32N2O2/c1-26-21(20-12-6-3-7-13-20)22(25)24(17-16-23-14-8-9-15-23)18-19-10-4-2-5-11-19/h2-4,6-7,12-13,19,21H,5,8-11,14-18H2,1H3/t19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.51 g/mol  logS: -3.02798  SlogP: 3.7503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103043  Sterimol/B1: 2.49789  Sterimol/B2: 2.929  Sterimol/B3: 4.98306
  Sterimol/B4: 10.7749  Sterimol/L: 15.8021 
 
 Surface and Volume Properties
  Accessible surface: 613.187  Positive charged surface: 464.153  Negative charged surface: 149.034  Volume: 375.75
  Hydrophobic surface: 556.251  Hydrophilic surface: 56.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01180923
COMGENEX-ZINC06682776