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CHEMDIV-ZINC06737813

 MMsINC code: MMs01006062
Type: Neutral
Formula: C23H25N5O
SMILES:   O=C(NCC(C)c1ccccc1)CCC=1C(=Nc2n(nc3ncccc23)C=1C)C
InChI:   InChI=1/C23H25N5O/c1-15(18-8-5-4-6-9-18)14-25-21(29)12-11-19-16(2)26-23-20-10-7-13-24-22(20)27-28(23)17(19)3/h4-10,13,15H,11-12,14H2,1-3H3,(H,25,29)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.487 g/mol  logS: -5.0195  SlogP: 4.4684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412568  Sterimol/B1: 2.29813  Sterimol/B2: 2.76378  Sterimol/B3: 4.98645
  Sterimol/B4: 7.22405  Sterimol/L: 22.3991 
 
 Surface and Volume Properties
  Accessible surface: 694.396  Positive charged surface: 423.421  Negative charged surface: 264.888  Volume: 385.75
  Hydrophobic surface: 568.395  Hydrophilic surface: 126.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.