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COMGENEX-ZINC06690079

 MMsINC code: MMs01185324
Type: Neutral
Formula: C25H36N4O2
SMILES:   O1CCN(CC1)CCN(C(=O)C1CCCC1)Cc1nccn1Cc1cc(ccc1C)C
InChI:   InChI=1/C25H36N4O2/c1-20-7-8-21(2)23(17-20)18-28-10-9-26-24(28)19-29(25(30)22-5-3-4-6-22)12-11-27-13-15-31-16-14-27/h7-10,17,22H,3-6,11-16,18-19H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.589 g/mol  logS: -3.99948  SlogP: 3.93204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259349  Sterimol/B1: 2.30338  Sterimol/B2: 2.57025  Sterimol/B3: 8.49012
  Sterimol/B4: 11.7644  Sterimol/L: 14.6968 
 
 Surface and Volume Properties
  Accessible surface: 713.803  Positive charged surface: 533.429  Negative charged surface: 180.374  Volume: 438.25
  Hydrophobic surface: 657.647  Hydrophilic surface: 56.156
 
 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


MMs01185325
COMGENEX-ZINC06690079