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COMGENEX-ZINC04408642

 MMsINC code: MMs01137282
Type: Neutral
Formula: C24H28N4O2
SMILES:   O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)N1CCN(CC1)CC)-c1ccc(cc1)C
InChI:   InChI=1/C24H28N4O2/c1-4-26-12-14-27(15-13-26)24(29)23-17-22(19-6-5-7-21(16-19)30-3)25-28(23)20-10-8-18(2)9-11-20/h5-11,16-17H,4,12-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.514 g/mol  logS: -5.02527  SlogP: 3.63402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772715  Sterimol/B1: 2.01375  Sterimol/B2: 2.67136  Sterimol/B3: 4.90294
  Sterimol/B4: 13.6694  Sterimol/L: 17.6291 
 
 Surface and Volume Properties
  Accessible surface: 712.617  Positive charged surface: 510.995  Negative charged surface: 201.621  Volume: 404.125
  Hydrophobic surface: 644.166  Hydrophilic surface: 68.451
 
 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


MMs01137283
COMGENEX-ZINC04408642