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AURORAFEINCHEMIE-ZINC04741491

 MMsINC code: MMs00470741
Type: Neutral
Formula: C16H24N4O
SMILES:   O=C(NC12CC3CC(C1)CC(C2)C3)NCCc1nc[nH]c1
InChI:   InChI=1/C16H24N4O/c21-15(18-2-1-14-9-17-10-19-14)20-16-6-11-3-12(7-16)5-13(4-11)8-16/h9-13H,1-8H2,(H,17,19)(H2,18,20,21)/t11-,12+,13-,16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.9498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.395 g/mol  logS: -3.01732  SlogP: 2.22017  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0691868  Sterimol/B1: 3.30803  Sterimol/B2: 3.42507  Sterimol/B3: 4.36062
  Sterimol/B4: 4.48907  Sterimol/L: 16.521 
 
 Surface and Volume Properties
  Accessible surface: 536.528  Positive charged surface: 441.573  Negative charged surface: 94.955  Volume: 283.75
  Hydrophobic surface: 417.435  Hydrophilic surface: 119.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00470742
AURORAFEINCHEMIE-ZINC04741491