MMsINC Database Search


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MMsINC code: MMs01931387

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₂

SMILES:

Clc1ccc(OC)cc1N1CC(CC1=O)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H16ClN3O2/c1-24-12-6-7-13(19)16(9-12)22-10-11(8-17(22)23)18-20-14-4-2-3-5-15(14)21-18/h2-7,9,11H,8,10H2,1H3,(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2994 kcal/mol

Physical Properties
Molecular Weight: 341.798 g/mol	logS: -4.25186	SlogP: 3.7454	Reactive groups: 0

Topological Properties
Globularity: 0.0702161	Sterimol/B1: 2.49689	Sterimol/B2: 3.81175	Sterimol/B3: 4.35692
Sterimol/B4: 7.53029	Sterimol/L: 17.2421

Surface and Volume Properties
Accessible surface: 576.909	Positive charged surface: 339.424	Negative charged surface: 237.484	Volume: 311.125
Hydrophobic surface: 491.246	Hydrophilic surface: 85.663

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.