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ASINEX-ZINC04454271

 MMsINC code: MMs00338281
Type: Neutral
Formula: C23H27N5O3
SMILES:   O(C)c1ccc(cc1)C(=O)Nc1cc2nc(n(c2cc1)C)CN1CCN(CC1)C(=O)C
InChI:   InChI=1/C23H27N5O3/c1-16(29)28-12-10-27(11-13-28)15-22-25-20-14-18(6-9-21(20)26(22)2)24-23(30)17-4-7-19(31-3)8-5-17/h4-9,14H,10-13,15H2,1-3H3,(H,24,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.501 g/mol  logS: -3.64501  SlogP: 3.1239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217498  Sterimol/B1: 2.09004  Sterimol/B2: 2.48888  Sterimol/B3: 4.51248
  Sterimol/B4: 9.57613  Sterimol/L: 22.2761 
 
 Surface and Volume Properties
  Accessible surface: 725.57  Positive charged surface: 521.31  Negative charged surface: 204.26  Volume: 405.625
  Hydrophobic surface: 615.933  Hydrophilic surface: 109.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00338282
ASINEX-ZINC04454271