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IBS-ZINC05389169

 MMsINC code: MMs01945175
Type: Neutral
Formula: C17H24N4O
SMILES:   O=C(N(C)C1CCN(CC1)C)CCn1c2c(nc1)cccc2
InChI:   InChI=1/C17H24N4O/c1-19-10-7-14(8-11-19)20(2)17(22)9-12-21-13-18-15-5-3-4-6-16(15)21/h3-6,13-14H,7-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.406 g/mol  logS: -2.09736  SlogP: 2.2454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479669  Sterimol/B1: 3.34209  Sterimol/B2: 3.90121  Sterimol/B3: 4.1456
  Sterimol/B4: 5.2224  Sterimol/L: 17.9443 
 
 Surface and Volume Properties
  Accessible surface: 565.879  Positive charged surface: 439.284  Negative charged surface: 126.595  Volume: 307.375
  Hydrophobic surface: 509.378  Hydrophilic surface: 56.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01945176
IBS-ZINC05389169