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PUBCHEM-ZINC06583602

 MMsINC code: MMs03808852
Type: Neutral
Formula: C19H17N3O3
SMILES:   O=C1N=C2C(C=CC=C2)=C1c1[nH]c2c(cccc2)c1NOCCCO
InChI:   InChI=1/C19H17N3O3/c23-10-5-11-25-22-17-13-7-2-4-9-15(13)20-18(17)16-12-6-1-3-8-14(12)21-19(16)24/h1-4,6-9,20,22-23H,5,10-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.363 g/mol  logS: -4.31769  SlogP: 2.7546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934268  Sterimol/B1: 2.85774  Sterimol/B2: 2.94416  Sterimol/B3: 4.68808
  Sterimol/B4: 10.865  Sterimol/L: 15.0415 
 
 Surface and Volume Properties
  Accessible surface: 598.759  Positive charged surface: 361.937  Negative charged surface: 231.537  Volume: 318
  Hydrophobic surface: 443.628  Hydrophilic surface: 155.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.