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BACHEM-ZINC04899667

 MMsINC code: MMs00485174
Type: Neutral
Formula: C25H23N3O2
SMILES:   OC(=O)C(N)Cc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H23N3O2/c26-23(24(29)30)16-22-17-28(18-27-22)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17-18,23H,16,26H2,(H,29,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -5.06196  SlogP: 3.98917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.355857  Sterimol/B1: 2.3442  Sterimol/B2: 4.93138  Sterimol/B3: 6.78682
  Sterimol/B4: 8.50556  Sterimol/L: 14.8764 
 
 Surface and Volume Properties
  Accessible surface: 645.364  Positive charged surface: 392.562  Negative charged surface: 252.802  Volume: 388.875
  Hydrophobic surface: 496.774  Hydrophilic surface: 148.59
 
 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


MMs00485175
BACHEM-ZINC04899667