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ASINEX-ZINC05002500

 MMsINC code: MMs00431862
Type: Neutral
Formula: C29H31N2+
SMILES:   [N+]=1(c2c(c3c(cc2)cccc3)C(C)(C)C=1\C=C\C=C\1/N(c2c(cccc2)C/
1(C)C)C)C
InChI:   InChI=1/C29H31N2/c1-28(2)22-14-9-10-15-23(22)30(5)25(28)16-11-17-26-29(3,4)27-21-13-8-7-12-20(21)18-19-24(27)31(26)6/h7-19H,1-6H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.581 g/mol  logS: -7.56178  SlogP: 6.7135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359681  Sterimol/B1: 2.24202  Sterimol/B2: 4.03858  Sterimol/B3: 5.19939
  Sterimol/B4: 7.21238  Sterimol/L: 18.9723 
 
 Surface and Volume Properties
  Accessible surface: 679.198  Positive charged surface: 430.502  Negative charged surface: 240.629  Volume: 432.625
  Hydrophobic surface: 610.747  Hydrophilic surface: 68.451
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.