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PUBCHEM-ZINC05235833

 MMsINC code: MMs03226811
Type: Neutral
Formula: C19H30N4O
SMILES:   OCCN1CCN(CC1)Cc1nc2c(n1CCCCC)cccc2
InChI:   InChI=1/C19H30N4O/c1-2-3-6-9-23-18-8-5-4-7-17(18)20-19(23)16-22-12-10-21(11-13-22)14-15-24/h4-5,7-8,24H,2-3,6,9-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.476 g/mol  logS: -2.80547  SlogP: 2.8692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769295  Sterimol/B1: 2.07946  Sterimol/B2: 3.37526  Sterimol/B3: 4.06686
  Sterimol/B4: 12.0252  Sterimol/L: 15.2998 
 
 Surface and Volume Properties
  Accessible surface: 635.458  Positive charged surface: 498.502  Negative charged surface: 136.956  Volume: 349.25
  Hydrophobic surface: 536.724  Hydrophilic surface: 98.734
 
 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


MMs03226812
PUBCHEM-ZINC05235833