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IBS-ZINC02313740

 MMsINC code: MMs01830076
Type: Neutral
Formula: C23H26N4O3
SMILES:   o1cccc1C(=O)N1CCN(CC1)CC(=O)N1CCc2[nH]c3c(cc(cc3)C)c2C1
InChI:   InChI=1/C23H26N4O3/c1-16-4-5-19-17(13-16)18-14-27(7-6-20(18)24-19)22(28)15-25-8-10-26(11-9-25)23(29)21-3-2-12-30-21/h2-5,12-13,24H,6-11,14-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.486 g/mol  logS: -4.15841  SlogP: 2.67839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448031  Sterimol/B1: 2.36652  Sterimol/B2: 3.31849  Sterimol/B3: 4.25466
  Sterimol/B4: 7.59081  Sterimol/L: 21.6466 
 
 Surface and Volume Properties
  Accessible surface: 693.577  Positive charged surface: 476.338  Negative charged surface: 211.909  Volume: 389.625
  Hydrophobic surface: 598.287  Hydrophilic surface: 95.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01830077
IBS-ZINC02313740