MMsINC Database Search


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MMsINC code: MMs03226833

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O(CCn1c2c(nc1CC\N=C/C)cccc2)c1ccccc1C

InChI:

InChI=1/C20H23N3O/c1-3-21-13-12-20-22-17-9-5-6-10-18(17)23(20)14-15-24-19-11-7-4-8-16(19)2/h3-11H,12-15H2,1-2H3/b21-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.10483e+08 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -3.70531	SlogP: 4.32329	Reactive groups: 0

Topological Properties
Globularity: 0.147793	Sterimol/B1: 1.969	Sterimol/B2: 3.82491	Sterimol/B3: 6.77306
Sterimol/B4: 8.07245	Sterimol/L: 15.0497

Surface and Volume Properties
Accessible surface: 582.68	Positive charged surface: 388.394	Negative charged surface: 194.286	Volume: 334.5
Hydrophobic surface: 521.449	Hydrophilic surface: 61.231

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs03226834
PUBCHEM-ZINC05235851