MMsINC Database Search


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MMsINC code: MMs02325320

Type: Neutral
Formula: C₂₀H₂₀ClNO₂

SMILES:

Clc1ccc(cc1)Cn1c2c(cc(cc2)C)c(CC(O)=O)c1CC

InChI:

InChI=1/C20H20ClNO2/c1-3-18-17(11-20(23)24)16-10-13(2)4-9-19(16)22(18)12-14-5-7-15(21)8-6-14/h4-10H,3,11-12H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0343 kcal/mol

Physical Properties
Molecular Weight: 341.838 g/mol	logS: -5.09093	SlogP: 5.10726	Reactive groups: 0

Topological Properties
Globularity: 0.143516	Sterimol/B1: 2.46708	Sterimol/B2: 2.58679	Sterimol/B3: 5.49068
Sterimol/B4: 9.58413	Sterimol/L: 14.1188

Surface and Volume Properties
Accessible surface: 574.806	Positive charged surface: 308.166	Negative charged surface: 263.08	Volume: 332.25
Hydrophobic surface: 462.346	Hydrophilic surface: 112.46

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02325321
NCID-ZINC01693963