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COMGENEX-ZINC04357443

 MMsINC code: MMs01132316
Type: Neutral
Formula: C23H35N3O3
SMILES:   O1CCN(CC1)CCN(Cc1n(ccc1)Cc1cc(OC)ccc1)CC(O)CC
InChI:   InChI=1/C23H35N3O3/c1-3-22(27)19-25(11-10-24-12-14-29-15-13-24)18-21-7-5-9-26(21)17-20-6-4-8-23(16-20)28-2/h4-9,16,22,27H,3,10-15,17-19H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.551 g/mol  logS: -2.08057  SlogP: 2.9829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261586  Sterimol/B1: 2.34949  Sterimol/B2: 3.05078  Sterimol/B3: 7.78128
  Sterimol/B4: 7.7968  Sterimol/L: 14.9968 
 
 Surface and Volume Properties
  Accessible surface: 627.964  Positive charged surface: 494.3  Negative charged surface: 133.664  Volume: 416.125
  Hydrophobic surface: 544.741  Hydrophilic surface: 83.223
 
 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


MMs01132317
COMGENEX-ZINC04357443