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ENAMINE-ZINC03191226

 MMsINC code: MMs01301257
Type: Neutral
Formula: C29H30N5+
SMILES:   [NH+]1(CCN(\N=C/c2c3c(n(c2)CCC#N)cccc3)CC1)C(c1ccccc1)c1cccc
c1
InChI:   InChI=1/C29H29N5/c30-16-9-17-33-23-26(27-14-7-8-15-28(27)33)22-31-34-20-18-32(19-21-34)29(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-8,10-15,22-23,29H,9,17-21H2/p+1/b31-22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.594 g/mol  logS: -5.25997  SlogP: 4.24088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150932  Sterimol/B1: 2.28262  Sterimol/B2: 5.30533  Sterimol/B3: 6.73492
  Sterimol/B4: 9.10079  Sterimol/L: 18.7501 
 
 Surface and Volume Properties
  Accessible surface: 782.813  Positive charged surface: 500.417  Negative charged surface: 277.262  Volume: 472.875
  Hydrophobic surface: 660.62  Hydrophilic surface: 122.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01301258
ENAMINE-ZINC03191226