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COMGENEX-ZINC06690382

 MMsINC code: MMs01185737
Type: Neutral
Formula: C22H29N3O2
SMILES:   O1CCCC1CN(C(=O)C1CC1)Cc1nccn1Cc1cc(ccc1C)C
InChI:   InChI=1/C22H29N3O2/c1-16-5-6-17(2)19(12-16)13-24-10-9-23-21(24)15-25(22(26)18-7-8-18)14-20-4-3-11-27-20/h5-6,9-10,12,18,20H,3-4,7-8,11,13-15H2,1-2H3/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.493 g/mol  logS: -3.47469  SlogP: 3.99864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277611  Sterimol/B1: 2.47307  Sterimol/B2: 3.64332  Sterimol/B3: 7.57272
  Sterimol/B4: 8.86341  Sterimol/L: 14.9703 
 
 Surface and Volume Properties
  Accessible surface: 633.523  Positive charged surface: 448.922  Negative charged surface: 184.601  Volume: 381.25
  Hydrophobic surface: 552.156  Hydrophilic surface: 81.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.