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CHEMDIV-ZINC03626126

 MMsINC code: MMs00911958
Type: Neutral
Formula: C19H24N4O3
SMILES:   O(CCCNC(=O)C(NC(=O)c1nccnc1)c1ccc(cc1)C)CC
InChI:   InChI=1/C19H24N4O3/c1-3-26-12-4-9-22-19(25)17(15-7-5-14(2)6-8-15)23-18(24)16-13-20-10-11-21-16/h5-8,10-11,13,17H,3-4,9,12H2,1-2H3,(H,22,25)(H,23,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.426 g/mol  logS: -2.25366  SlogP: 1.89442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557928  Sterimol/B1: 3.53079  Sterimol/B2: 3.89141  Sterimol/B3: 4.43777
  Sterimol/B4: 7.68768  Sterimol/L: 20.3402 
 
 Surface and Volume Properties
  Accessible surface: 689.183  Positive charged surface: 511.101  Negative charged surface: 178.082  Volume: 352.375
  Hydrophobic surface: 558.678  Hydrophilic surface: 130.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.