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IFLAB-ZINC02707720

 MMsINC code: MMs01997447
Type: Neutral
Formula: C23H21N4O+
SMILES:   O(C)c1cc(Nc2[n+]3c([nH]c4c3cccc4)c(c3c2CCCC3)C#N)ccc1
InChI:   InChI=1/C23H20N4O/c1-28-16-8-6-7-15(13-16)25-22-18-10-3-2-9-17(18)19(14-24)23-26-20-11-4-5-12-21(20)27(22)23/h4-8,11-13H,2-3,9-10H2,1H3,(H,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.448 g/mol  logS: -7.29406  SlogP: 4.40922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109664  Sterimol/B1: 3.72313  Sterimol/B2: 4.00647  Sterimol/B3: 4.11112
  Sterimol/B4: 9.22086  Sterimol/L: 15.8701 
 
 Surface and Volume Properties
  Accessible surface: 614.124  Positive charged surface: 411.248  Negative charged surface: 202.876  Volume: 360
  Hydrophobic surface: 480.615  Hydrophilic surface: 133.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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.