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COMGENEX-ZINC06723824

 MMsINC code: MMs01194566
Type: Neutral
Formula: C24H36N4O2
SMILES:   O1CCN(CC1)CCN(Cc1nccn1Cc1c(cc(cc1C)C)C)C(=O)C(C)C
InChI:   InChI=1/C24H36N4O2/c1-18(2)24(29)28(9-8-26-10-12-30-13-11-26)17-23-25-6-7-27(23)16-22-20(4)14-19(3)15-21(22)5/h6-7,14-15,18H,8-13,16-17H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.578 g/mol  logS: -3.545  SlogP: 3.70626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103153  Sterimol/B1: 3.82022  Sterimol/B2: 4.00688  Sterimol/B3: 5.21669
  Sterimol/B4: 7.16304  Sterimol/L: 19.4004 
 
 Surface and Volume Properties
  Accessible surface: 707.725  Positive charged surface: 522.558  Negative charged surface: 185.167  Volume: 430.25
  Hydrophobic surface: 617.768  Hydrophilic surface: 89.957
 
 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


MMs01194567
COMGENEX-ZINC06723824