MMsINC Database Search


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MMsINC code: MMs02809154

Type: Neutral
Formula: C₂₀H₂₀ClNO

SMILES:

Clc1ccc(cc1)C1Nc2c(cc(OCC)cc2)C2C1CC=C2

InChI:

InChI=1/C20H20ClNO/c1-2-23-15-10-11-19-18(12-15)16-4-3-5-17(16)20(22-19)13-6-8-14(21)9-7-13/h3-4,6-12,16-17,20,22H,2,5H2,1H3/t16-,17-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.476 kcal/mol

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

Topological Properties
Globularity: 0.137711	Sterimol/B1: 3.68014	Sterimol/B2: 5.07591	Sterimol/B3: 5.28976
Sterimol/B4: 5.5455	Sterimol/L: 15.9826

Surface and Volume Properties
Accessible surface: 563.465	Positive charged surface: 326.618	Negative charged surface: 236.847	Volume: 315.625
Hydrophobic surface: 473.418	Hydrophilic surface: 90.047

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.