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COMGENEX-ZINC05091998

 MMsINC code: MMs01173813
Type: Neutral
Formula: C22H28N4O2
SMILES:   O(CC)c1ccccc1N1C(=Nc2c(cccc2)C1=O)C(NCCN(C)C)C
InChI:   InChI=1/C22H28N4O2/c1-5-28-20-13-9-8-12-19(20)26-21(16(2)23-14-15-25(3)4)24-18-11-7-6-10-17(18)22(26)27/h6-13,16,23H,5,14-15H2,1-4H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -4.27895  SlogP: 3.3154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179394  Sterimol/B1: 2.1523  Sterimol/B2: 3.78035  Sterimol/B3: 7.75304
  Sterimol/B4: 9.87763  Sterimol/L: 15.3617 
 
 Surface and Volume Properties
  Accessible surface: 683.397  Positive charged surface: 488.599  Negative charged surface: 194.798  Volume: 386
  Hydrophobic surface: 598.002  Hydrophilic surface: 85.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01173814
COMGENEX-ZINC05091998