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ASINEX-ZINC04140509

MMsINC code: MMs00310114

Type: Ionized
Formula: C₂₁H₂₀NO₂-

SMILES:

O=C([O-])c1ccc(cc1)C1Nc2c(cc(cc2C)C)C2C1CC=C2

InChI:

InChI=1/C21H21NO2/c1-12-10-13(2)19-18(11-12)16-4-3-5-17(16)20(22-19)14-6-8-15(9-7-14)21(23)24/h3-4,6-11,16-17,20,22H,5H2,1-2H3,(H,23,24)/p-1/t16-,17+,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8579 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 318.396 g/mol	logS: -4.48482	SlogP: 3.58894	Reactive groups: 0

Topological Properties
Globularity: 0.220139	Sterimol/B1: 2.55669	Sterimol/B2: 3.11626	Sterimol/B3: 6.2656
Sterimol/B4: 7.56442	Sterimol/L: 15.6734

Surface and Volume Properties
Accessible surface: 565.363	Positive charged surface: 326.855	Negative charged surface: 238.508	Volume: 321.25
Hydrophobic surface: 433.423	Hydrophilic surface: 131.94

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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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Parent related molecule:

MMs00310113
ASINEX-ZINC04140509