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COMGENEX-ZINC06723998

 MMsINC code: MMs01194739
Type: Neutral
Formula: C24H34N4O2
SMILES:   O1CCN(CC1)CCN(C(=O)C1CC1)Cc1nccn1Cc1c(cc(cc1C)C)C
InChI:   InChI=1/C24H34N4O2/c1-18-14-19(2)22(20(3)15-18)16-27-7-6-25-23(27)17-28(24(29)21-4-5-21)9-8-26-10-12-30-13-11-26/h6-7,14-15,21H,4-5,8-13,16-17H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.562 g/mol  logS: -3.44296  SlogP: 3.46026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128729  Sterimol/B1: 3.62885  Sterimol/B2: 5.24719  Sterimol/B3: 5.44005
  Sterimol/B4: 8.52462  Sterimol/L: 16.1313 
 
 Surface and Volume Properties
  Accessible surface: 713.398  Positive charged surface: 531.481  Negative charged surface: 181.916  Volume: 429
  Hydrophobic surface: 619  Hydrophilic surface: 94.398
 
 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


MMs01194740
COMGENEX-ZINC06723998