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ACROSORGANICS-ZINC03861438

 MMsINC code: MMs00015921
Type: Neutral
Formula: C27H35N3+2
SMILES:   [N+](CC)(C)(C)c1ccc(cc1)C(c1ccc(N(C)C)cc1)=C1C=CC(=[N+](C)C)
C=C1
InChI:   InChI=1/C27H35N3/c1-8-30(6,7)26-19-13-23(14-20-26)27(21-9-15-24(16-10-21)28(2)3)22-11-17-25(18-12-22)29(4)5/h9-20H,8H2,1-7H3/q+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=213.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.598 g/mol  logS: -5.47266  SlogP: 4.79769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799784  Sterimol/B1: 2.45118  Sterimol/B2: 4.77177  Sterimol/B3: 7.90956
  Sterimol/B4: 8.55016  Sterimol/L: 16.1266 
 
 Surface and Volume Properties
  Accessible surface: 727.909  Positive charged surface: 582.759  Negative charged surface: 142.165  Volume: 437.25
  Hydrophobic surface: 666.497  Hydrophilic surface: 61.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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: no related molecules available.