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ASINEX-ZINC01358207

 MMsINC code: MMs00245099
Type: Neutral
Formula: C19H23N5O2
SMILES:   O=C(Nc1cc(NC(=O)C)ccc1)C1CCCN(C1)c1nc(ccn1)C
InChI:   InChI=1/C19H23N5O2/c1-13-8-9-20-19(21-13)24-10-4-5-15(12-24)18(26)23-17-7-3-6-16(11-17)22-14(2)25/h3,6-9,11,15H,4-5,10,12H2,1-2H3,(H,22,25)(H,23,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.426 g/mol  logS: -3.64502  SlogP: 2.59852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492198  Sterimol/B1: 2.95282  Sterimol/B2: 3.08262  Sterimol/B3: 4.59799
  Sterimol/B4: 7.30999  Sterimol/L: 19.5855 
 
 Surface and Volume Properties
  Accessible surface: 646.857  Positive charged surface: 459.536  Negative charged surface: 187.322  Volume: 340.5
  Hydrophobic surface: 536.113  Hydrophilic surface: 110.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.