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CHEMDIV-ZINC02926077

 MMsINC code: MMs00892393
Type: Neutral
Formula: C20H21N3O3
SMILES:   O1CCCC1CNC(=O)c1cc2ncn(c2cc1)-c1ccccc1OC
InChI:   InChI=1/C20H21N3O3/c1-25-19-7-3-2-6-18(19)23-13-22-16-11-14(8-9-17(16)23)20(24)21-12-15-5-4-10-26-15/h2-3,6-9,11,13,15H,4-5,10,12H2,1H3,(H,21,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -4.41398  SlogP: 2.9429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693022  Sterimol/B1: 2.36482  Sterimol/B2: 2.40377  Sterimol/B3: 6.74592
  Sterimol/B4: 7.06704  Sterimol/L: 17.7578 
 
 Surface and Volume Properties
  Accessible surface: 632.336  Positive charged surface: 444.346  Negative charged surface: 187.99  Volume: 338
  Hydrophobic surface: 549.076  Hydrophilic surface: 83.26
 
 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: no related molecules available.