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AURORAFEINCHEMIE-ZINC03414275

 MMsINC code: MMs00456239
Type: Neutral
Formula: C24H24N4O
SMILES:   O=C(NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)c1cc(N(C)C)ccc1
InChI:   InChI=1/C24H24N4O/c1-28(2)19-12-8-11-18(16-19)24(29)27-22(15-17-9-4-3-5-10-17)23-25-20-13-6-7-14-21(20)26-23/h3-14,16,22H,15H2,1-2H3,(H,25,26)(H,27,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.483 g/mol  logS: -5.30721  SlogP: 4.43817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112177  Sterimol/B1: 4.1099  Sterimol/B2: 4.61449  Sterimol/B3: 5.27097
  Sterimol/B4: 9.72708  Sterimol/L: 16.7833 
 
 Surface and Volume Properties
  Accessible surface: 688.991  Positive charged surface: 435.201  Negative charged surface: 253.789  Volume: 389.5
  Hydrophobic surface: 630.204  Hydrophilic surface: 58.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.