MMsINC Database Search


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MMsINC code: MMs00605990

Type: Neutral
Formula: C₁₉H₁₇ClN₂O

SMILES:

Clc1ccc(OCCn2c3c(cccc3)c(C#N)c2C)cc1C

InChI:

InChI=1/C19H17ClN2O/c1-13-11-15(7-8-18(13)20)23-10-9-22-14(2)17(12-21)16-5-3-4-6-19(16)22/h3-8,11H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7498 kcal/mol

Physical Properties
Molecular Weight: 324.811 g/mol	logS: -4.97259	SlogP: 5.12862	Reactive groups: 0

Topological Properties
Globularity: 0.0859819	Sterimol/B1: 2.92462	Sterimol/B2: 5.13547	Sterimol/B3: 5.2094
Sterimol/B4: 5.27123	Sterimol/L: 16.0628

Surface and Volume Properties
Accessible surface: 588.903	Positive charged surface: 299.607	Negative charged surface: 283.3	Volume: 315
Hydrophobic surface: 508.32	Hydrophilic surface: 80.583

Pharmacophoric Properties
Hydrogen bond donors: 0	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.