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PUBCHEM-ZINC06596406

 MMsINC code: MMs03814461
Type: Neutral
Formula: C20H25N5O3
SMILES:   o1cc(nc1C(N)C(CC)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
InChI:   InChI=1/C20H25N5O3/c1-3-11(2)17(21)20-25-16(10-28-20)19(27)24-15(18(22)26)8-12-9-23-14-7-5-4-6-13(12)14/h4-7,9-11,15,17,23H,3,8,21H2,1-2H3,(H2,22,26)(H,24,27)/t11-,15+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.452 g/mol  logS: -3.639  SlogP: 2.12367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101952  Sterimol/B1: 2.20642  Sterimol/B2: 5.64237  Sterimol/B3: 6.45317
  Sterimol/B4: 6.77811  Sterimol/L: 16.164 
 
 Surface and Volume Properties
  Accessible surface: 642.285  Positive charged surface: 402.905  Negative charged surface: 236.614  Volume: 366.875
  Hydrophobic surface: 374.671  Hydrophilic surface: 267.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.