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COMGENEX-ZINC06709993

 MMsINC code: MMs01190750
Type: Neutral
Formula: C20H25N3O4
SMILES:   O1CCCC1Cn1c2c(nc1CCNC(=O)C1CCC1)cc(cc2)C(O)=O
InChI:   InChI=1/C20H25N3O4/c24-19(13-3-1-4-13)21-9-8-18-22-16-11-14(20(25)26)6-7-17(16)23(18)12-15-5-2-10-27-15/h6-7,11,13,15H,1-5,8-10,12H2,(H,21,24)(H,25,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -3.22651  SlogP: 2.63867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657406  Sterimol/B1: 2.84691  Sterimol/B2: 4.31176  Sterimol/B3: 4.7747
  Sterimol/B4: 8.53404  Sterimol/L: 18.1764 
 
 Surface and Volume Properties
  Accessible surface: 663.781  Positive charged surface: 343.152  Negative charged surface: 151.035  Volume: 359.125
  Hydrophobic surface: 504.472  Hydrophilic surface: 159.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01190751
COMGENEX-ZINC06709993