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COMGENEX-ZINC06690367

 MMsINC code: MMs01185713
Type: Neutral
Formula: C19H26N4O4
SMILES:   O1CCCC1Cn1c2c(nc1CCNC(=O)NCCC)cc(cc2)C(O)=O
InChI:   InChI=1/C19H26N4O4/c1-2-8-20-19(26)21-9-7-17-22-15-11-13(18(24)25)5-6-16(15)23(17)12-14-4-3-10-27-14/h5-6,11,14H,2-4,7-10,12H2,1H3,(H,24,25)(H2,20,21,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.4724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.441 g/mol  logS: -2.77263  SlogP: 2.43157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.060425  Sterimol/B1: 2.69714  Sterimol/B2: 4.70956  Sterimol/B3: 4.87573
  Sterimol/B4: 7.11455  Sterimol/L: 20.6508 
 
 Surface and Volume Properties
  Accessible surface: 673.01  Positive charged surface: 490.17  Negative charged surface: 182.839  Volume: 360.875
  Hydrophobic surface: 456.591  Hydrophilic surface: 216.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01185714
COMGENEX-ZINC06690367