MMsINC Database Search


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MMsINC code: MMs00974088

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₂

SMILES:

Clc1ccc(nc1)N1C(Nc2ccc(OCC)cc2)c2c(cccc2)C1=O

InChI:

InChI=1/C21H18ClN3O2/c1-2-27-16-10-8-15(9-11-16)24-20-17-5-3-4-6-18(17)21(26)25(20)19-12-7-14(22)13-23-19/h3-13,20,24H,2H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.299 kcal/mol

Physical Properties
Molecular Weight: 379.847 g/mol	logS: -5.00781	SlogP: 5.0003	Reactive groups: 0

Topological Properties
Globularity: 0.0555008	Sterimol/B1: 3.62484	Sterimol/B2: 3.98547	Sterimol/B3: 4.63681
Sterimol/B4: 9.09381	Sterimol/L: 17.0755

Surface and Volume Properties
Accessible surface: 623.901	Positive charged surface: 356.782	Negative charged surface: 267.12	Volume: 350.125
Hydrophobic surface: 526.093	Hydrophilic surface: 97.808

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.