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ASINEX-ZINC03846904

 MMsINC code: MMs00290509
Type: Neutral
Formula: C25H29N2+
SMILES:   [N+]=1(c2c(cccc2)C(C)(C)C=1\C=C\C=C/1\N(c2c(cccc2)C\1(C)C)C)
C
InChI:   InChI=1/C25H29N2/c1-24(2)18-12-7-9-14-20(18)26(5)22(24)16-11-17-23-25(3,4)19-13-8-10-15-21(19)27(23)6/h7-17H,1-6H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.521 g/mol  logS: -5.6839  SlogP: 5.5603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428016  Sterimol/B1: 2.38275  Sterimol/B2: 3.14373  Sterimol/B3: 4.88317
  Sterimol/B4: 6.14772  Sterimol/L: 18.7335 
 
 Surface and Volume Properties
  Accessible surface: 626.904  Positive charged surface: 423.088  Negative charged surface: 203.816  Volume: 387.25
  Hydrophobic surface: 572.996  Hydrophilic surface: 53.908
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.