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CHEMDIV-ZINC04004587

 MMsINC code: MMs00922424
Type: Neutral
Formula: C22H27N5O4
SMILES:   O1C(CN(CC1C)Cc1nc2N(C)C(=O)N(C)C(=O)c2n1CC(=O)c1ccccc1)C
InChI:   InChI=1/C22H27N5O4/c1-14-10-26(11-15(2)31-14)13-18-23-20-19(21(29)25(4)22(30)24(20)3)27(18)12-17(28)16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.489 g/mol  logS: -3.43675  SlogP: 2.5498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146327  Sterimol/B1: 3.53105  Sterimol/B2: 4.61319  Sterimol/B3: 4.66117
  Sterimol/B4: 9.64344  Sterimol/L: 15.6277 
 
 Surface and Volume Properties
  Accessible surface: 688.864  Positive charged surface: 499.183  Negative charged surface: 189.681  Volume: 402
  Hydrophobic surface: 541.251  Hydrophilic surface: 147.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00922425
CHEMDIV-ZINC04004587