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CHEMDIV-ZINC06720296

 MMsINC code: MMs00999554
Type: Tautomer
Formula: C25H28N4O2
SMILES:   O=C1C2C(=NC(=C)C(C(=O)Nc3ncc(cc3)C)C2c2ccc(N(C)C)cc2)CCC1
InChI:   InChI=1/C25H28N4O2/c1-15-8-13-21(26-14-15)28-25(31)22-16(2)27-19-6-5-7-20(30)24(19)23(22)17-9-11-18(12-10-17)29(3)4/h8-14,22-24H,2,5-7H2,1,3-4H3,(H,26,28,31)/t22-,23+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -3.5274  SlogP: 4.13202  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113593  Sterimol/B1: 2.84792  Sterimol/B2: 4.74204  Sterimol/B3: 6.07944
  Sterimol/B4: 8.29857  Sterimol/L: 16.7698 
 
 Surface and Volume Properties
  Accessible surface: 705.746  Positive charged surface: 508.976  Negative charged surface: 196.77  Volume: 411.25
  Hydrophobic surface: 604.509  Hydrophilic surface: 101.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00999552
CHEMDIV-ZINC06720296