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COMGENEX-ZINC06706003

 MMsINC code: MMs01189302
Type: Neutral
Formula: C23H29N3O
SMILES:   O=C(NCCN(C)C)CC(c1ccc(cc1)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C23H29N3O/c1-17-9-11-18(12-10-17)20(15-23(27)24-13-14-25(2)3)21-16-26(4)22-8-6-5-7-19(21)22/h5-12,16,20H,13-15H2,1-4H3,(H,24,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.505 g/mol  logS: -3.67258  SlogP: 4.04572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135701  Sterimol/B1: 2.56672  Sterimol/B2: 4.68026  Sterimol/B3: 5.09196
  Sterimol/B4: 10.3853  Sterimol/L: 18.1307 
 
 Surface and Volume Properties
  Accessible surface: 697.378  Positive charged surface: 516.078  Negative charged surface: 178.789  Volume: 388.5
  Hydrophobic surface: 656.474  Hydrophilic surface: 40.904
 
 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


MMs01189303
COMGENEX-ZINC06706003