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COMGENEX-ZINC06774000

 MMsINC code: MMs01205987
Type: Neutral
Formula: C24H25N3O4
SMILES:   o1c(ccc1C(=O)NC1CC1)CN1CCn2c(ccc2)C1c1cc2OCCOc2cc1
InChI:   InChI=1/C24H25N3O4/c28-24(25-17-4-5-17)21-8-6-18(31-21)15-27-11-10-26-9-1-2-19(26)23(27)16-3-7-20-22(14-16)30-13-12-29-20/h1-3,6-9,14,17,23H,4-5,10-13,15H2,(H,25,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -4.28372  SlogP: 3.978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657023  Sterimol/B1: 2.35521  Sterimol/B2: 3.65196  Sterimol/B3: 4.0999
  Sterimol/B4: 9.32206  Sterimol/L: 19.1122 
 
 Surface and Volume Properties
  Accessible surface: 707.917  Positive charged surface: 487.468  Negative charged surface: 220.448  Volume: 402.375
  Hydrophobic surface: 563.158  Hydrophilic surface: 144.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01205988
COMGENEX-ZINC06774000