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COMGENEX-ZINC04875350

 MMsINC code: MMs01165083
Type: Neutral
Formula: C24H28N4O2
SMILES:   O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NCCN1CCCC1)-c1ccc(cc1)C
InChI:   InChI=1/C24H28N4O2/c1-18-8-10-20(11-9-18)28-23(24(29)25-12-15-27-13-3-4-14-27)17-22(26-28)19-6-5-7-21(16-19)30-2/h5-11,16-17H,3-4,12-15H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.514 g/mol  logS: -5.20759  SlogP: 3.68192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236179  Sterimol/B1: 1.969  Sterimol/B2: 3.11598  Sterimol/B3: 3.14248
  Sterimol/B4: 13.2614  Sterimol/L: 20.3805 
 
 Surface and Volume Properties
  Accessible surface: 748.704  Positive charged surface: 525.152  Negative charged surface: 223.553  Volume: 408.875
  Hydrophobic surface: 685.882  Hydrophilic surface: 62.822
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01165084
COMGENEX-ZINC04875350