MMsINC Database Search


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MMsINC code: MMs02467117

Type: Ionized
Formula: C₂₀H₁₇N₂O₂-

SMILES:

O=C([O-])CN(C)c1ccc(cc1)\C=C/c1c2c(ncc1)cccc2

InChI:

InChI=1/C20H18N2O2/c1-22(14-20(23)24)17-10-7-15(8-11-17)6-9-16-12-13-21-19-5-3-2-4-18(16)19/h2-13H,14H2,1H3,(H,23,24)/p-1/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.823 kcal/mol

Physical Properties
Molecular Weight: 317.368 g/mol	logS: -5.0313	SlogP: 2.5913	Reactive groups: 0

Topological Properties
Globularity: 0.141068	Sterimol/B1: 4.46166	Sterimol/B2: 4.56894	Sterimol/B3: 4.80616
Sterimol/B4: 5.43177	Sterimol/L: 14.3775

Surface and Volume Properties
Accessible surface: 563.386	Positive charged surface: 354.422	Negative charged surface: 207.01	Volume: 319.5
Hydrophobic surface: 462.329	Hydrophilic surface: 101.057

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02467116
NCID-ZINC05495510