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ASINEX-ZINC04816537

 MMsINC code: MMs00373382
Type: Neutral
Formula: C23H26N4O
SMILES:   O=C(N1c2n(ncn2)C(CC1c1ccc(cc1)C)c1ccc(cc1)C)CCC
InChI:   InChI=1/C23H26N4O/c1-4-5-22(28)26-20(18-10-6-16(2)7-11-18)14-21(27-23(26)24-15-25-27)19-12-8-17(3)9-13-19/h6-13,15,20-21H,4-5,14H2,1-3H3/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.488 g/mol  logS: -6.13383  SlogP: 4.95344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122094  Sterimol/B1: 2.11404  Sterimol/B2: 3.03907  Sterimol/B3: 5.07487
  Sterimol/B4: 10.6517  Sterimol/L: 16.1544 
 
 Surface and Volume Properties
  Accessible surface: 666.387  Positive charged surface: 459.835  Negative charged surface: 206.552  Volume: 379.125
  Hydrophobic surface: 574.678  Hydrophilic surface: 91.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.