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PUBCHEM-ZINC01365590

 MMsINC code: MMs02799850
Type: Neutral
Formula: C19H28N4O2
SMILES:   O=C(NCc1cccnc1)C1CCN(CC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C19H28N4O2/c24-18(21-14-15-5-4-10-20-13-15)16-8-11-23(12-9-16)19(25)22-17-6-2-1-3-7-17/h4-5,10,13,16-17H,1-3,6-9,11-12,14H2,(H,21,24)(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.459 g/mol  logS: -1.96067  SlogP: 2.7185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519372  Sterimol/B1: 2.83385  Sterimol/B2: 3.56526  Sterimol/B3: 4.79914
  Sterimol/B4: 6.48812  Sterimol/L: 19.2855 
 
 Surface and Volume Properties
  Accessible surface: 636.481  Positive charged surface: 496.982  Negative charged surface: 139.5  Volume: 348.75
  Hydrophobic surface: 546.885  Hydrophilic surface: 89.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.