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PUBCHEM-ZINC06203655

 MMsINC code: MMs03611230
Type: Neutral
Formula: C18H27N3O
SMILES:   OC(CN(CCCC)CCCC)c1nc2c(nc1)cccc2
InChI:   InChI=1/C18H27N3O/c1-3-5-11-21(12-6-4-2)14-18(22)17-13-19-15-9-7-8-10-16(15)20-17/h7-10,13,18,22H,3-6,11-12,14H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.434 g/mol  logS: -2.59431  SlogP: 3.6609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102486  Sterimol/B1: 2.17397  Sterimol/B2: 3.93198  Sterimol/B3: 4.56512
  Sterimol/B4: 10.6095  Sterimol/L: 16.5709 
 
 Surface and Volume Properties
  Accessible surface: 617.341  Positive charged surface: 443.767  Negative charged surface: 173.574  Volume: 323.75
  Hydrophobic surface: 500.832  Hydrophilic surface: 116.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03611231
PUBCHEM-ZINC06203655