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IBS-ZINC02280500

 MMsINC code: MMs01822813
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C(N\C(=C/c1c2c(n(c1)C)cccc2)\C(=O)N1CCN(CC1)C)c1ccccc1
InChI:   InChI=1/C24H26N4O2/c1-26-12-14-28(15-13-26)24(30)21(25-23(29)18-8-4-3-5-9-18)16-19-17-27(2)22-11-7-6-10-20(19)22/h3-11,16-17H,12-15H2,1-2H3,(H,25,29)/b21-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -4.1675  SlogP: 3.0824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132922  Sterimol/B1: 3.25113  Sterimol/B2: 5.50149  Sterimol/B3: 6.89734
  Sterimol/B4: 7.63411  Sterimol/L: 16.3816 
 
 Surface and Volume Properties
  Accessible surface: 683.913  Positive charged surface: 464.94  Negative charged surface: 213.881  Volume: 401.625
  Hydrophobic surface: 623.062  Hydrophilic surface: 60.851
 
 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


MMs01822814
IBS-ZINC02280500