MMsINC Database Search


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MMsINC code: MMs01046766

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂

SMILES:

Clc1cc2N(CCOc2cc1)C(=O)Nc1ccccc1C

InChI:

InChI=1/C16H15ClN2O2/c1-11-4-2-3-5-13(11)18-16(20)19-8-9-21-15-7-6-12(17)10-14(15)19/h2-7,10H,8-9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3153 kcal/mol

Physical Properties
Molecular Weight: 302.761 g/mol	logS: -4.24004	SlogP: 4.07932	Reactive groups: 0

Topological Properties
Globularity: 0.0365394	Sterimol/B1: 2.55976	Sterimol/B2: 3.14477	Sterimol/B3: 4.00794
Sterimol/B4: 7.8055	Sterimol/L: 14.4437

Surface and Volume Properties
Accessible surface: 520.645	Positive charged surface: 291.823	Negative charged surface: 228.822	Volume: 274.625
Hydrophobic surface: 490.376	Hydrophilic surface: 30.269

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.