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NCID-ZINC04777919

MMsINC code: MMs02405124

Type: Neutral
Formula: C19H27N3O
SMILES:   O=C(N(CC)CC)C1N(CCCC1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H27N3O/c1-3-21(4-2)19(23)18-11-7-8-12-22(18)14-15-13-20-17-10-6-5-9-16(15)17/h5-6,9-10,13,18,20H,3-4,7-8,11-12,14H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.5077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.445 g/mol  logS: -3.02138  SlogP: 3.6572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160298  Sterimol/B1: 2.54469  Sterimol/B2: 3.44664  Sterimol/B3: 4.72904
  Sterimol/B4: 9.48818  Sterimol/L: 14.6954 
 
 Surface and Volume Properties
  Accessible surface: 564.484  Positive charged surface: 389.969  Negative charged surface: 170.306  Volume: 329
  Hydrophobic surface: 466.004  Hydrophilic surface: 98.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02405125
NCID-ZINC04777919