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COMGENEX-ZINC06677603

 MMsINC code: MMs01180080
Type: Neutral
Formula: C23H31N3O
SMILES:   O=C(N(Cc1nccn1C)C1CCCc2c1cccc2)CC1CCCCC1
InChI:   InChI=1/C23H31N3O/c1-25-15-14-24-22(25)17-26(23(27)16-18-8-3-2-4-9-18)21-13-7-11-19-10-5-6-12-20(19)21/h5-6,10,12,14-15,18,21H,2-4,7-9,11,13,16-17H2,1H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=68.0788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.521 g/mol  logS: -5.10702  SlogP: 5.51777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274295  Sterimol/B1: 3.20062  Sterimol/B2: 4.10413  Sterimol/B3: 5.96379
  Sterimol/B4: 8.12365  Sterimol/L: 13.5773 
 
 Surface and Volume Properties
  Accessible surface: 604.764  Positive charged surface: 481.056  Negative charged surface: 123.708  Volume: 383.125
  Hydrophobic surface: 566.857  Hydrophilic surface: 37.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.