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IFLAB-ZINC04939866

 MMsINC code: MMs02067448
Type: Neutral
Formula: C24H27N5O2
SMILES:   O(CC)c1ccccc1C(=O)Nc1cc(ccc1)-c1nnc(N2CCN(CC2)C)cc1
InChI:   InChI=1/C24H27N5O2/c1-3-31-22-10-5-4-9-20(22)24(30)25-19-8-6-7-18(17-19)21-11-12-23(27-26-21)29-15-13-28(2)14-16-29/h4-12,17H,3,13-16H2,1-2H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -5.14772  SlogP: 3.5464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385699  Sterimol/B1: 2.42241  Sterimol/B2: 2.54507  Sterimol/B3: 5.45533
  Sterimol/B4: 11.2424  Sterimol/L: 19.6331 
 
 Surface and Volume Properties
  Accessible surface: 743.56  Positive charged surface: 513.442  Negative charged surface: 223.99  Volume: 408.875
  Hydrophobic surface: 636.019  Hydrophilic surface: 107.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02067449
IFLAB-ZINC04939866