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COMGENEX-ZINC06776325

 MMsINC code: MMs01208538
Type: Neutral
Formula: C23H29FN4O2
SMILES:   Fc1cc(ccc1)C1N(CCn2c1ccc2)C(=O)CN(C(=O)NC(C)(C)C)C1CC1
InChI:   InChI=1/C23H29FN4O2/c1-23(2,3)25-22(30)28(18-9-10-18)15-20(29)27-13-12-26-11-5-8-19(26)21(27)16-6-4-7-17(24)14-16/h4-8,11,14,18,21H,9-10,12-13,15H2,1-3H3,(H,25,30)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.509 g/mol  logS: -3.5687  SlogP: 3.8932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261869  Sterimol/B1: 2.29436  Sterimol/B2: 5.2768  Sterimol/B3: 6.00696
  Sterimol/B4: 7.5595  Sterimol/L: 15.6358 
 
 Surface and Volume Properties
  Accessible surface: 644.666  Positive charged surface: 427.652  Negative charged surface: 217.015  Volume: 401
  Hydrophobic surface: 516.335  Hydrophilic surface: 128.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.