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CHEMDIV-ZINC03056253

 MMsINC code: MMs00908870
Type: Neutral
Formula: C24H28N4O2
SMILES:   O1CCN(CC1)CCNC(=O)c1cc(nc2c1cccc2)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C24H28N4O2/c1-17-7-8-19(15-18(17)2)26-23-16-21(20-5-3-4-6-22(20)27-23)24(29)25-9-10-28-11-13-30-14-12-28/h3-8,15-16H,9-14H2,1-2H3,(H,25,29)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.096 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: 0.0233037  Sterimol/B1: 2.78342  Sterimol/B2: 3.87985  Sterimol/B3: 4.34733
  Sterimol/B4: 8.74321  Sterimol/L: 20.4221 
 
 Surface and Volume Properties
  Accessible surface: 715.676  Positive charged surface: 500.434  Negative charged surface: 209.961  Volume: 401.5
  Hydrophobic surface: 630.735  Hydrophilic surface: 84.941
 
 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


MMs00908871
CHEMDIV-ZINC03056253