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CHEMDIV-ZINC00309868

MMsINC code: MMs00849369

Type: Neutral
Formula: C20H21N3O
SMILES:   Oc1ccccc1-c1nc(N2CCCCC2C)c2c(n1)cccc2
InChI:   InChI=1/C20H21N3O/c1-14-8-6-7-13-23(14)20-15-9-2-4-11-17(15)21-19(22-20)16-10-3-5-12-18(16)24/h2-5,9-12,14,24H,6-8,13H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=106.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.408 g/mol  logS: -5.77816  SlogP: 4.3812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125567  Sterimol/B1: 2.35265  Sterimol/B2: 5.19501  Sterimol/B3: 6.19812
  Sterimol/B4: 7.34066  Sterimol/L: 14.0286 
 
 Surface and Volume Properties
  Accessible surface: 561.377  Positive charged surface: 363.138  Negative charged surface: 191.1  Volume: 319.75
  Hydrophobic surface: 484.691  Hydrophilic surface: 76.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.