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ASINEX-ZINC03839141

 MMsINC code: MMs00290455
Type: Neutral
Formula: C18H22N6O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)Cc1ccccc1)N1CCNCC1)C
InChI:   InChI=1/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.414 g/mol  logS: -2.90116  SlogP: 1.2492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144683  Sterimol/B1: 2.08601  Sterimol/B2: 2.54898  Sterimol/B3: 5.12194
  Sterimol/B4: 9.87777  Sterimol/L: 14.1864 
 
 Surface and Volume Properties
  Accessible surface: 582.41  Positive charged surface: 455.75  Negative charged surface: 126.661  Volume: 334
  Hydrophobic surface: 457.007  Hydrophilic surface: 125.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00290456
ASINEX-ZINC03839141