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COMGENEX-ZINC06724772

 MMsINC code: MMs01195373
Type: Neutral
Formula: C24H31N3O
SMILES:   O=C(NCCN(C)C)CC(c1ccc(cc1)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C24H31N3O/c1-5-27-17-22(20-8-6-7-9-23(20)27)21(19-12-10-18(2)11-13-19)16-24(28)25-14-15-26(3)4/h6-13,17,21H,5,14-16H2,1-4H3,(H,25,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.532 g/mol  logS: -3.99979  SlogP: 4.43582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156341  Sterimol/B1: 2.39253  Sterimol/B2: 3.37855  Sterimol/B3: 7.84521
  Sterimol/B4: 9.63245  Sterimol/L: 17.9915 
 
 Surface and Volume Properties
  Accessible surface: 706.331  Positive charged surface: 520.056  Negative charged surface: 184.287  Volume: 404.125
  Hydrophobic surface: 646.29  Hydrophilic surface: 60.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01195374
COMGENEX-ZINC06724772