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ASINEX-ZINC04140510

MMsINC code: MMs00310116

Type: Ionized
Formula: C₂₁H₂₀NO₂-

SMILES:

O=C([O-])c1ccc(cc1)C1Nc2c(C3C1CC=C3)ccc(C)c2C

InChI:

InChI=1/C21H21NO2/c1-12-6-11-18-16-4-3-5-17(16)20(22-19(18)13(12)2)14-7-9-15(10-8-14)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)=79.6278 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: 0.0855403	Sterimol/B1: 2.83468	Sterimol/B2: 3.37249	Sterimol/B3: 3.98265
Sterimol/B4: 8.55288	Sterimol/L: 15.991

Surface and Volume Properties
Accessible surface: 557.436	Positive charged surface: 313.588	Negative charged surface: 243.849	Volume: 321.75
Hydrophobic surface: 425.238	Hydrophilic surface: 132.198

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:

MMs00310115
ASINEX-ZINC04140510