MMsINC Database Search


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MMsINC code: MMs02166152

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NC1(CCCCC1)C#N

InChI:

InChI=1/C18H18ClN3O2/c1-12-15(16(22-24-12)13-7-3-4-8-14(13)19)17(23)21-18(11-20)9-5-2-6-10-18/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1191 kcal/mol

Physical Properties
Molecular Weight: 343.814 g/mol	logS: -5.46873	SlogP: 4.2597	Reactive groups: 0

Topological Properties
Globularity: 0.126215	Sterimol/B1: 2.32466	Sterimol/B2: 3.45076	Sterimol/B3: 4.40983
Sterimol/B4: 9.08148	Sterimol/L: 13.9571

Surface and Volume Properties
Accessible surface: 554.195	Positive charged surface: 290.12	Negative charged surface: 264.075	Volume: 317.625
Hydrophobic surface: 471.678	Hydrophilic surface: 82.517

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

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Ions/Tautomers related molecules: no related molecules available.