MMsINC Database Search


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MMsINC code: MMs00310090

Type: Neutral
Formula: C₂₀H₂₀ClNO

SMILES:

Clc1ccccc1C1Nc2c(cc(OCC)cc2)C2C1CC=C2

InChI:

InChI=1/C20H20ClNO/c1-2-23-13-10-11-19-17(12-13)14-7-5-8-15(14)20(22-19)16-6-3-4-9-18(16)21/h3-7,9-12,14-15,20,22H,2,8H2,1H3/t14-,15+,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.309 kcal/mol

Physical Properties
Molecular Weight: 325.839 g/mol	logS: -4.73246	SlogP: 5.6607	Reactive groups: 0

Topological Properties
Globularity: 0.132453	Sterimol/B1: 3.04849	Sterimol/B2: 4.14831	Sterimol/B3: 4.68744
Sterimol/B4: 4.9192	Sterimol/L: 16.2248

Surface and Volume Properties
Accessible surface: 541.73	Positive charged surface: 336.776	Negative charged surface: 204.954	Volume: 312.375
Hydrophobic surface: 470.536	Hydrophilic surface: 71.194

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.