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COMGENEX-ZINC04880469

 MMsINC code: MMs01165799
Type: Neutral
Formula: C27H30N4O
SMILES:   O=C(NC(CCc1ccccc1)C)c1n(nc(c1)-c1n(ccc1)C)-c1ccc(cc1C)C
InChI:   InChI=1/C27H30N4O/c1-19-12-15-24(20(2)17-19)31-26(18-23(29-31)25-11-8-16-30(25)4)27(32)28-21(3)13-14-22-9-6-5-7-10-22/h5-12,15-18,21H,13-14H2,1-4H3,(H,28,32)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.564 g/mol  logS: -5.53179  SlogP: 5.60491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135356  Sterimol/B1: 2.37081  Sterimol/B2: 2.88803  Sterimol/B3: 6.03157
  Sterimol/B4: 8.26232  Sterimol/L: 18.9075 
 
 Surface and Volume Properties
  Accessible surface: 714.838  Positive charged surface: 421.469  Negative charged surface: 293.369  Volume: 443.375
  Hydrophobic surface: 628.621  Hydrophilic surface: 86.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.