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COMGENEX-ZINC04752003

 MMsINC code: MMs01156894
Type: Neutral
Formula: C23H34N2O3
SMILES:   O(C(=O)CCC)CC(O)CN(Cc1n(ccc1)Cc1ccccc1)CC(C)C
InChI:   InChI=1/C23H34N2O3/c1-4-9-23(27)28-18-22(26)17-24(14-19(2)3)16-21-12-8-13-25(21)15-20-10-6-5-7-11-20/h5-8,10-13,19,22,26H,4,9,14-18H2,1-3H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.536 g/mol  logS: -3.17511  SlogP: 4.2314  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124857  Sterimol/B1: 4.12639  Sterimol/B2: 4.63182  Sterimol/B3: 5.17373
  Sterimol/B4: 5.42493  Sterimol/L: 18.81 
 
 Surface and Volume Properties
  Accessible surface: 651.515  Positive charged surface: 460.659  Negative charged surface: 190.855  Volume: 406.625
  Hydrophobic surface: 509.074  Hydrophilic surface: 142.441
 
 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


MMs01156895
COMGENEX-ZINC04752003