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MMsINC code: MMs01880554

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

Oc1[nH]c2c(cccc2)c1C1N(CCc2c1[nH]c1c2cccc1)C

InChI:

InChI=1/C20H19N3O/c1-23-11-10-13-12-6-2-4-8-15(12)21-18(13)19(23)17-14-7-3-5-9-16(14)22-20(17)24/h2-9,19,21-22,24H,10-11H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3284 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -3.89013	SlogP: 4.02757	Reactive groups: 0

Topological Properties
Globularity: 0.148789	Sterimol/B1: 2.47977	Sterimol/B2: 3.89398	Sterimol/B3: 4.48307
Sterimol/B4: 8.50336	Sterimol/L: 14.8955

Surface and Volume Properties
Accessible surface: 547.788	Positive charged surface: 360.861	Negative charged surface: 180.794	Volume: 311.375
Hydrophobic surface: 472.7	Hydrophilic surface: 75.088

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01880555
IBS-ZINC04090550