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COMGENEX-ZINC04708178

 MMsINC code: MMs01153367
Type: Neutral
Formula: C21H25N3O3
SMILES:   O(CC)c1ccccc1N1C(=Nc2c(cccc2)C1=O)C(NCCOC)C
InChI:   InChI=1/C21H25N3O3/c1-4-27-19-12-8-7-11-18(19)24-20(15(2)22-13-14-26-3)23-17-10-6-5-9-16(17)21(24)25/h5-12,15,22H,4,13-14H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -4.5237  SlogP: 3.4002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.463569  Sterimol/B1: 2.24119  Sterimol/B2: 5.26266  Sterimol/B3: 8.52281
  Sterimol/B4: 8.69483  Sterimol/L: 14.0896 
 
 Surface and Volume Properties
  Accessible surface: 652.565  Positive charged surface: 453.166  Negative charged surface: 199.399  Volume: 364.625
  Hydrophobic surface: 564.972  Hydrophilic surface: 87.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01153368
COMGENEX-ZINC04708178