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IBS-ZINC02402298

 MMsINC code: MMs01852329
Type: Neutral
Formula: C26H29N3O2
SMILES:   O=C1N(C)C(=O)N(c2c1c(n(c2)-c1ccc(cc1C)C)-c1ccc(cc1)C(C)(C)C)
C
InChI:   InChI=1/C26H29N3O2/c1-16-8-13-20(17(2)14-16)29-15-21-22(24(30)28(7)25(31)27(21)6)23(29)18-9-11-19(12-10-18)26(3,4)5/h8-15H,1-7H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -6.93616  SlogP: 5.70044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110651  Sterimol/B1: 2.37083  Sterimol/B2: 3.65971  Sterimol/B3: 4.67161
  Sterimol/B4: 11.6467  Sterimol/L: 15.6986 
 
 Surface and Volume Properties
  Accessible surface: 683.574  Positive charged surface: 482.082  Negative charged surface: 201.492  Volume: 423.5
  Hydrophobic surface: 565.493  Hydrophilic surface: 118.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.