MMsINC Database Search


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MMsINC code: MMs00586432

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1ccccc1C(=O)NCCc1c2cc(OC)ccc2[nH]c1

InChI:

InChI=1/C18H17ClN2O2/c1-23-13-6-7-17-15(10-13)12(11-21-17)8-9-20-18(22)14-4-2-3-5-16(14)19/h2-7,10-11,21H,8-9H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0403 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.43495	SlogP: 3.80237	Reactive groups: 0

Topological Properties
Globularity: 0.0560456	Sterimol/B1: 2.55493	Sterimol/B2: 3.68086	Sterimol/B3: 5.21066
Sterimol/B4: 8.37311	Sterimol/L: 17.0716

Surface and Volume Properties
Accessible surface: 586.734	Positive charged surface: 348.571	Negative charged surface: 233.062	Volume: 307.25
Hydrophobic surface: 493.595	Hydrophilic surface: 93.139

Pharmacophoric Properties
Hydrogen bond donors: 2	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.