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ASINEX-ZINC04230783

 MMsINC code: MMs00320182
Type: Neutral
Formula: C21H26N6O
SMILES:   O1CCN(CC1)C(c1cc2c(nccc2)cc1)c1nnnn1C1CCCCC1
InChI:   InChI=1/C21H26N6O/c1-2-6-18(7-3-1)27-21(23-24-25-27)20(26-11-13-28-14-12-26)17-8-9-19-16(15-17)5-4-10-22-19/h4-5,8-10,15,18,20H,1-3,6-7,11-14H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.48 g/mol  logS: -3.0518  SlogP: 3.3391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158544  Sterimol/B1: 2.45024  Sterimol/B2: 2.84158  Sterimol/B3: 5.8541
  Sterimol/B4: 11.3587  Sterimol/L: 13.6157 
 
 Surface and Volume Properties
  Accessible surface: 617.489  Positive charged surface: 427.902  Negative charged surface: 151.113  Volume: 367.375
  Hydrophobic surface: 554.863  Hydrophilic surface: 62.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs00320183
ASINEX-ZINC04230783