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PUBCHEM-ZINC06349971

 MMsINC code: MMs03679957
Type: Neutral
Formula: C19H27N3O
SMILES:   O=C(N)c1c(-c2cccnc2)c(n(CCC(C)C)c1C)CCC
InChI:   InChI=1/C19H27N3O/c1-5-7-16-18(15-8-6-10-21-12-15)17(19(20)23)14(4)22(16)11-9-13(2)3/h6,8,10,12-13H,5,7,9,11H2,1-4H3,(H2,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.445 g/mol  logS: -4.04566  SlogP: 4.22239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133969  Sterimol/B1: 2.02401  Sterimol/B2: 2.76244  Sterimol/B3: 4.74625
  Sterimol/B4: 10.0108  Sterimol/L: 15.2967 
 
 Surface and Volume Properties
  Accessible surface: 595.514  Positive charged surface: 421.052  Negative charged surface: 174.462  Volume: 337.125
  Hydrophobic surface: 421.51  Hydrophilic surface: 174.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.