MMsINC Database Search


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MMsINC code: MMs01988057

Type: Neutral
Formula: C₁₉H₂₂ClNO₂

SMILES:

Clc1cc(C)c(NC(=O)CCCOc2ccc(cc2C)C)cc1

InChI:

InChI=1/C19H22ClNO2/c1-13-6-9-18(15(3)11-13)23-10-4-5-19(22)21-17-8-7-16(20)12-14(17)2/h6-9,11-12H,4-5,10H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2947 kcal/mol

Physical Properties
Molecular Weight: 331.843 g/mol	logS: -5.04453	SlogP: 5.06296	Reactive groups: 0

Topological Properties
Globularity: 0.0133061	Sterimol/B1: 2.44305	Sterimol/B2: 2.9651	Sterimol/B3: 3.16637
Sterimol/B4: 5.76622	Sterimol/L: 20.7147

Surface and Volume Properties
Accessible surface: 639.027	Positive charged surface: 375.384	Negative charged surface: 263.643	Volume: 328.75
Hydrophobic surface: 603.432	Hydrophilic surface: 35.595

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.