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ENAMINE-ZINC06507214

 MMsINC code: MMs01664183
Type: Tautomer
Formula: C23H31N5O3
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(C)C)CCC(=O)Nc1ccccc1C)CCCC
InChI:   InChI=1/C23H31N5O3/c1-5-6-13-27-21-20(22(30)26-23(27)31)28(14-15(2)3)18(25-21)11-12-19(29)24-17-10-8-7-9-16(17)4/h7-10,15H,5-6,11-14H2,1-4H3,(H,24,29)(H,26,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.533 g/mol  logS: -4.47494  SlogP: 4.15509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990488  Sterimol/B1: 2.53701  Sterimol/B2: 2.82952  Sterimol/B3: 5.65722
  Sterimol/B4: 11.3002  Sterimol/L: 18.1065 
 
 Surface and Volume Properties
  Accessible surface: 740.219  Positive charged surface: 503.639  Negative charged surface: 236.58  Volume: 419.25
  Hydrophobic surface: 537.108  Hydrophilic surface: 203.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01664182
ENAMINE-ZINC06507214