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PUBCHEM-ZINC06603748

 MMsINC code: MMs03817210
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7426 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: 0.103343  Sterimol/B1: 2.43228  Sterimol/B2: 5.61388  Sterimol/B3: 6.06074
  Sterimol/B4: 6.83485  Sterimol/L: 16.3814 
 
 Surface and Volume Properties
  Accessible surface: 643.741  Positive charged surface: 404.051  Negative charged surface: 236.908  Volume: 367.875
  Hydrophobic surface: 371.694  Hydrophilic surface: 272.047
 
 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.