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IBS-ZINC05460518

 MMsINC code: MMs01950597
Type: Tautomer
Formula: C25H25N3
SMILES:   n12c3c(nc1NC(CC2c1ccc(cc1)C(C)C)c1ccccc1)cccc3
InChI:   InChI=1/C25H25N3/c1-17(2)18-12-14-20(15-13-18)24-16-22(19-8-4-3-5-9-19)27-25-26-21-10-6-7-11-23(21)28(24)25/h3-15,17,22,24H,16H2,1-2H3,(H,26,27)/t22-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.496 g/mol  logS: -7.48756  SlogP: 6.497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147954  Sterimol/B1: 2.51214  Sterimol/B2: 3.89427  Sterimol/B3: 4.63129
  Sterimol/B4: 9.38292  Sterimol/L: 15.4695 
 
 Surface and Volume Properties
  Accessible surface: 631.613  Positive charged surface: 393.529  Negative charged surface: 238.084  Volume: 379
  Hydrophobic surface: 532.43  Hydrophilic surface: 99.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01950596
IBS-ZINC05460518