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COMGENEX-ZINC06690122

 MMsINC code: MMs01185382
Type: Neutral
Formula: C23H27N3O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)C(C)C)C(NC(=O)CCC)Cc1ccccc1
InChI:   InChI=1/C23H27N3O3/c1-4-8-21(27)24-19(13-16-9-6-5-7-10-16)22-25-18-14-17(23(28)29)11-12-20(18)26(22)15(2)3/h5-7,9-12,14-15,19H,4,8,13H2,1-3H3,(H,24,27)(H,28,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -4.85408  SlogP: 4.70647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132377  Sterimol/B1: 2.15262  Sterimol/B2: 3.31973  Sterimol/B3: 5.49664
  Sterimol/B4: 8.63688  Sterimol/L: 17.473 
 
 Surface and Volume Properties
  Accessible surface: 668.03  Positive charged surface: 421.302  Negative charged surface: 246.728  Volume: 391.125
  Hydrophobic surface: 467.029  Hydrophilic surface: 201.001
 
 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


MMs01185383
COMGENEX-ZINC06690122