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CHEMDIV-ZINC06737421

 MMsINC code: MMs01005651
Type: Neutral
Formula: C25H30N4O
SMILES:   O=C(Nc1cc(C)c(cc1)C)c1cnn(c1C1CCNCC1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C25H30N4O/c1-16-5-7-21(13-18(16)3)28-25(30)23-15-27-29(22-8-6-17(2)19(4)14-22)24(23)20-9-11-26-12-10-20/h5-8,13-15,20,26H,9-12H2,1-4H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.542 g/mol  logS: -5.78629  SlogP: 4.82528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478242  Sterimol/B1: 3.57232  Sterimol/B2: 4.26472  Sterimol/B3: 4.56644
  Sterimol/B4: 5.673  Sterimol/L: 19.6565 
 
 Surface and Volume Properties
  Accessible surface: 706.279  Positive charged surface: 469.97  Negative charged surface: 236.309  Volume: 410.375
  Hydrophobic surface: 649.487  Hydrophilic surface: 56.792
 
 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


MMs01005652
CHEMDIV-ZINC06737421