MMsINC Database Search


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MMsINC code: MMs00969087

Type: Neutral
Formula: C₁₉H₁₆ClN₃O

SMILES:

Clc1ccccc1C1N(C(=O)c2[nH]nc(c12)C)c1ccc(cc1)C

InChI:

InChI=1/C19H16ClN3O/c1-11-7-9-13(10-8-11)23-18(14-5-3-4-6-15(14)20)16-12(2)21-22-17(16)19(23)24/h3-10,18H,1-2H3,(H,21,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.107 kcal/mol

Physical Properties
Molecular Weight: 337.81 g/mol	logS: -5.24974	SlogP: 4.52524	Reactive groups: 0

Topological Properties
Globularity: 0.11569	Sterimol/B1: 3.54768	Sterimol/B2: 4.7576	Sterimol/B3: 5.38399
Sterimol/B4: 5.67904	Sterimol/L: 14.631

Surface and Volume Properties
Accessible surface: 538.029	Positive charged surface: 279.19	Negative charged surface: 258.838	Volume: 308.5
Hydrophobic surface: 434.525	Hydrophilic surface: 103.504

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

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Ions/Tautomers related molecules: no related molecules available.