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COMGENEX-ZINC06710670

 MMsINC code: MMs01191026
Type: Neutral
Formula: C21H27N3O4
SMILES:   O1CCCC1Cn1c2c(nc1CCNC(=O)C1CCCC1)cc(cc2)C(O)=O
InChI:   InChI=1/C21H27N3O4/c25-20(14-4-1-2-5-14)22-10-9-19-23-17-12-15(21(26)27)7-8-18(17)24(19)13-16-6-3-11-28-16/h7-8,12,14,16H,1-6,9-11,13H2,(H,22,25)(H,26,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.464 g/mol  logS: -3.74173  SlogP: 3.02877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048121  Sterimol/B1: 2.80168  Sterimol/B2: 4.13466  Sterimol/B3: 5.0286
  Sterimol/B4: 8.63022  Sterimol/L: 18.8128 
 
 Surface and Volume Properties
  Accessible surface: 685.17  Positive charged surface: 497.374  Negative charged surface: 187.796  Volume: 373.75
  Hydrophobic surface: 523.741  Hydrophilic surface: 161.429
 
 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


MMs01191027
COMGENEX-ZINC06710670