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PUBCHEM-ZINC05720819

 MMsINC code: MMs03358487
Type: Neutral
Formula: C18H28N4O
SMILES:   O=C(N1C(CCCC1C)C)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C18H28N4O/c1-15-6-5-7-16(2)22(15)18(23)14-20-10-12-21(13-11-20)17-8-3-4-9-19-17/h3-4,8-9,15-16H,5-7,10-14H2,1-2H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.449 g/mol  logS: -1.88729  SlogP: 1.9931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063793  Sterimol/B1: 2.35825  Sterimol/B2: 3.06353  Sterimol/B3: 4.443
  Sterimol/B4: 6.56034  Sterimol/L: 17.8624 
 
 Surface and Volume Properties
  Accessible surface: 576.861  Positive charged surface: 456.156  Negative charged surface: 120.705  Volume: 327.875
  Hydrophobic surface: 509.304  Hydrophilic surface: 67.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03358488
PUBCHEM-ZINC05720819