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CHEMBLOCK-ZINC02450776

 MMsINC code: MMs00531747
Type: Neutral
Formula: C21H25N5O3
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)C(C(=O)c1ccccc1)C)N1CCCCC1)C
InChI:   InChI=1/C21H25N5O3/c1-14(17(27)15-10-6-4-7-11-15)26-16-18(23(2)21(29)24(3)19(16)28)22-20(26)25-12-8-5-9-13-25/h4,6-7,10-11,14H,5,8-9,12-13H2,1-3H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.463 g/mol  logS: -4.39809  SlogP: 3.0546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152995  Sterimol/B1: 2.20781  Sterimol/B2: 4.66476  Sterimol/B3: 5.84846
  Sterimol/B4: 8.23668  Sterimol/L: 14.8457 
 
 Surface and Volume Properties
  Accessible surface: 652.081  Positive charged surface: 475.673  Negative charged surface: 176.408  Volume: 375.625
  Hydrophobic surface: 539.705  Hydrophilic surface: 112.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.