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COMGENEX-ZINC04408355

 MMsINC code: MMs01137107
Type: Neutral
Formula: C25H30N4O2
SMILES:   O(C)c1cc(ccc1)-c1nn(-c2cc(ccc2C)C)c(c1)C(=O)N1CCN(CC1)CC
InChI:   InChI=1/C25H30N4O2/c1-5-27-11-13-28(14-12-27)25(30)24-17-22(20-7-6-8-21(16-20)31-4)26-29(24)23-15-18(2)9-10-19(23)3/h6-10,15-17H,5,11-14H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -5.18574  SlogP: 3.94244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116723  Sterimol/B1: 2.02141  Sterimol/B2: 3.97937  Sterimol/B3: 4.95323
  Sterimol/B4: 12.9446  Sterimol/L: 17.6696 
 
 Surface and Volume Properties
  Accessible surface: 732.354  Positive charged surface: 524.896  Negative charged surface: 207.458  Volume: 423.5
  Hydrophobic surface: 668.611  Hydrophilic surface: 63.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01137108
COMGENEX-ZINC04408355