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CHEMDIV-ZINC02446312

 MMsINC code: MMs00875734
Type: Neutral
Formula: C25H24N4O2
SMILES:   O(C)c1ccc(cc1)C(=O)Nc1cc2nc3n(CCN(C3)Cc3ccccc3)c2cc1
InChI:   InChI=1/C25H24N4O2/c1-31-21-10-7-19(8-11-21)25(30)26-20-9-12-23-22(15-20)27-24-17-28(13-14-29(23)24)16-18-5-3-2-4-6-18/h2-12,15H,13-14,16-17H2,1H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.493 g/mol  logS: -5.33897  SlogP: 5.1122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023102  Sterimol/B1: 3.18602  Sterimol/B2: 4.29359  Sterimol/B3: 5.21101
  Sterimol/B4: 5.62084  Sterimol/L: 22.22 
 
 Surface and Volume Properties
  Accessible surface: 721.842  Positive charged surface: 476.177  Negative charged surface: 245.666  Volume: 402.25
  Hydrophobic surface: 634.872  Hydrophilic surface: 86.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00875735
CHEMDIV-ZINC02446312