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PUBCHEM-ZINC05730236

 MMsINC code: MMs03362393
Type: Neutral
Formula: C19H21N3O
SMILES:   O=C(NC1CCCCC1)C=1NC(=C2N=C3C(=C2C=1)C=CC=C3)C
InChI:   InChI=1/C19H21N3O/c1-12-18-15(14-9-5-6-10-16(14)22-18)11-17(20-12)19(23)21-13-7-3-2-4-8-13/h5-6,9-11,13,20H,2-4,7-8H2,1H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.397 g/mol  logS: -4.62612  SlogP: 3.0311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298635  Sterimol/B1: 1.969  Sterimol/B2: 3.08265  Sterimol/B3: 3.63272
  Sterimol/B4: 8.07686  Sterimol/L: 18.152 
 
 Surface and Volume Properties
  Accessible surface: 573.69  Positive charged surface: 376.578  Negative charged surface: 191.551  Volume: 308.375
  Hydrophobic surface: 508.986  Hydrophilic surface: 64.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.