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CHEMBRIDGE-ZINC04679972

 MMsINC code: MMs00776293
Type: Tautomer
Formula: C23H24N4
SMILES:   n1(cccc1\C=N/N1CCN(CC1)C1c2c(-c3c1cccc3)cccc2)C
InChI:   InChI=1/C23H24N4/c1-25-12-6-7-18(25)17-24-27-15-13-26(14-16-27)23-21-10-4-2-8-19(21)20-9-3-5-11-22(20)23/h2-12,17,23H,13-16H2,1H3/b24-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.473 g/mol  logS: -4.11219  SlogP: 4.2013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729413  Sterimol/B1: 3.26746  Sterimol/B2: 4.50472  Sterimol/B3: 5.33325
  Sterimol/B4: 6.68137  Sterimol/L: 16.1618 
 
 Surface and Volume Properties
  Accessible surface: 612.946  Positive charged surface: 412.789  Negative charged surface: 195.574  Volume: 365.25
  Hydrophobic surface: 551.924  Hydrophilic surface: 61.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs00776292
CHEMBRIDGE-ZINC04679972