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CHEMDIV-ZINC04911376

 MMsINC code: MMs00964808
Type: Neutral
Formula: C24H28N4O2
SMILES:   O1CCN(CC1)CCNC(=O)c1cc(nc2c1cccc2)Nc1cc(cc(c1)C)C
InChI:   InChI=1/C24H28N4O2/c1-17-13-18(2)15-19(14-17)26-23-16-21(20-5-3-4-6-22(20)27-23)24(29)25-7-8-28-9-11-30-12-10-28/h3-6,13-16H,7-12H2,1-2H3,(H,25,29)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.514 g/mol  logS: -5.18834  SlogP: 3.65724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303896  Sterimol/B1: 2.28846  Sterimol/B2: 5.01082  Sterimol/B3: 6.54425
  Sterimol/B4: 6.84461  Sterimol/L: 19.5247 
 
 Surface and Volume Properties
  Accessible surface: 726.581  Positive charged surface: 509.201  Negative charged surface: 212.795  Volume: 404.25
  Hydrophobic surface: 642.113  Hydrophilic surface: 84.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00964809
CHEMDIV-ZINC04911376