MMsINC Database Search


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MMsINC code: MMs03938358

Type: Neutral
Formula: C₂₁H₂₂ClN₃O

SMILES:

Clc1ccccc1\C=C/c1nc(N(CC)CC)c2cc(OC)ccc2n1

InChI:

InChI=1/C21H22ClN3O/c1-4-25(5-2)21-17-14-16(26-3)11-12-19(17)23-20(24-21)13-10-15-8-6-7-9-18(15)22/h6-14H,4-5H2,1-3H3/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.314 kcal/mol

Physical Properties
Molecular Weight: 367.88 g/mol	logS: -5.89128	SlogP: 5.3084	Reactive groups: 0

Topological Properties
Globularity: 0.162111	Sterimol/B1: 2.41858	Sterimol/B2: 4.26964	Sterimol/B3: 6.24542
Sterimol/B4: 8.88657	Sterimol/L: 14.1619

Surface and Volume Properties
Accessible surface: 623.431	Positive charged surface: 400.891	Negative charged surface: 220.111	Volume: 358.625
Hydrophobic surface: 548.229	Hydrophilic surface: 75.202

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.