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COMGENEX-ZINC04927586

 MMsINC code: MMs01170385
Type: Neutral
Formula: C24H28N4O2
SMILES:   O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NCCN1CCCC1)-c1cc(ccc1)C
InChI:   InChI=1/C24H28N4O2/c1-18-7-5-9-20(15-18)28-23(24(29)25-11-14-27-12-3-4-13-27)17-22(26-28)19-8-6-10-21(16-19)30-2/h5-10,15-17H,3-4,11-14H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2933 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: 0.0287679  Sterimol/B1: 2.40661  Sterimol/B2: 2.41883  Sterimol/B3: 4.48194
  Sterimol/B4: 12.3054  Sterimol/L: 20.3287 
 
 Surface and Volume Properties
  Accessible surface: 748.747  Positive charged surface: 523.188  Negative charged surface: 225.559  Volume: 408.25
  Hydrophobic surface: 685.909  Hydrophilic surface: 62.838
 
 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


MMs01170386
COMGENEX-ZINC04927586