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COMGENEX-ZINC04419114

 MMsINC code: MMs01137733
Type: Neutral
Formula: C27H33N3O2
SMILES:   o1c(ccc1CN(Cc1ccccc1C)C1CCCCC1)C(=O)NCCc1ncccc1
InChI:   InChI=1/C27H33N3O2/c1-21-9-5-6-10-22(21)19-30(24-12-3-2-4-13-24)20-25-14-15-26(32-25)27(31)29-18-16-23-11-7-8-17-28-23/h5-11,14-15,17,24H,2-4,12-13,16,18-20H2,1H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.58 g/mol  logS: -5.74406  SlogP: 5.82319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730782  Sterimol/B1: 2.16611  Sterimol/B2: 5.43647  Sterimol/B3: 5.95481
  Sterimol/B4: 6.33835  Sterimol/L: 21.171 
 
 Surface and Volume Properties
  Accessible surface: 763.659  Positive charged surface: 516.052  Negative charged surface: 247.606  Volume: 444.25
  Hydrophobic surface: 695.918  Hydrophilic surface: 67.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01137734
COMGENEX-ZINC04419114