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SIAL-ZINC05401916

 MMsINC code: MMs03932219
Type: Neutral
Formula: C25H28N4O2
SMILES:   O=C(N\C(=C\c1ccc(cc1)C(C)C)\C(=O)NCCCn1ccnc1)c1ccccc1
InChI:   InChI=1/C25H28N4O2/c1-19(2)21-11-9-20(10-12-21)17-23(28-24(30)22-7-4-3-5-8-22)25(31)27-13-6-15-29-16-14-26-18-29/h3-5,7-12,14,16-19H,6,13,15H2,1-2H3,(H,27,31)(H,28,30)/b23-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -6.04155  SlogP: 4.2503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611799  Sterimol/B1: 2.0626  Sterimol/B2: 3.12439  Sterimol/B3: 4.32453
  Sterimol/B4: 12.7639  Sterimol/L: 18.5633 
 
 Surface and Volume Properties
  Accessible surface: 735.233  Positive charged surface: 483.768  Negative charged surface: 251.464  Volume: 420.875
  Hydrophobic surface: 600.158  Hydrophilic surface: 135.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.