MMsINC Database Search


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MMsINC code: MMs02578939

Type: Neutral
Formula: C₂₀H₂₀ClNO₂

SMILES:

Clc1ccc(cc1)C=1Oc2c(cc(OC)cc2)/C(=N/CC(C)C)/C=1

InChI:

InChI=1/C20H20ClNO2/c1-13(2)12-22-18-11-20(14-4-6-15(21)7-5-14)24-19-9-8-16(23-3)10-17(18)19/h4-11,13H,12H2,1-3H3/b22-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2017 kcal/mol

Physical Properties
Molecular Weight: 341.838 g/mol	logS: -6.15868	SlogP: 5.2272	Reactive groups: 0

Topological Properties
Globularity: 0.0268304	Sterimol/B1: 2.41762	Sterimol/B2: 2.64037	Sterimol/B3: 3.34098
Sterimol/B4: 10.9569	Sterimol/L: 17.1051

Surface and Volume Properties
Accessible surface: 612.393	Positive charged surface: 365.9	Negative charged surface: 246.493	Volume: 333.625
Hydrophobic surface: 552.548	Hydrophilic surface: 59.845

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.