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COMGENEX-ZINC06728508

 MMsINC code: MMs01196471
Type: Neutral
Formula: C21H24N6O3
SMILES:   O=C1NC(=O)NC(C1)C(=O)N(Cc1n(nc(c1)C)C)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H24N6O3/c1-13-9-15(26(2)25-13)12-27(20(29)18-10-19(28)24-21(30)23-18)8-7-14-11-22-17-6-4-3-5-16(14)17/h3-6,9,11,18,22H,7-8,10,12H2,1-2H3,(H2,23,24,28,30)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.462 g/mol  logS: -2.77251  SlogP: 2.00479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897325  Sterimol/B1: 2.11501  Sterimol/B2: 2.54311  Sterimol/B3: 4.65505
  Sterimol/B4: 10.4279  Sterimol/L: 15.3627 
 
 Surface and Volume Properties
  Accessible surface: 645.962  Positive charged surface: 395.911  Negative charged surface: 246.109  Volume: 381
  Hydrophobic surface: 407.586  Hydrophilic surface: 238.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.