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ASINEX-ZINC03066065

 MMsINC code: MMs00285142
Type: Neutral
Formula: C24H29N2+
SMILES:   [N+]12=C(CC3(N(CC1)c1c(cccc1)C3(C)C)C)C(c1c2cccc1)(C)C
InChI:   InChI=1/C24H29N2/c1-22(2)17-10-6-8-12-19(17)25-14-15-26-20-13-9-7-11-18(20)23(3,4)24(26,5)16-21(22)25/h6-13H,14-16H2,1-5H3/q+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.51 g/mol  logS: -4.96468  SlogP: 5.023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174682  Sterimol/B1: 2.25396  Sterimol/B2: 3.63174  Sterimol/B3: 4.24758
  Sterimol/B4: 7.20872  Sterimol/L: 15.3242 
 
 Surface and Volume Properties
  Accessible surface: 564.118  Positive charged surface: 366.864  Negative charged surface: 197.254  Volume: 368.625
  Hydrophobic surface: 484.712  Hydrophilic surface: 79.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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: 0
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Ions/Tautomers related molecules: no related molecules available.