MMsINC Database Search


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MMsINC code: MMs01447359

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₂

SMILES:

Clc1nc2c(cc1\C=N\CCc1cc(OC)c(OC)cc1)cccc2

InChI:

InChI=1/C20H19ClN2O2/c1-24-18-8-7-14(11-19(18)25-2)9-10-22-13-16-12-15-5-3-4-6-17(15)23-20(16)21/h3-8,11-13H,9-10H2,1-2H3/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.496 kcal/mol

Physical Properties
Molecular Weight: 354.837 g/mol	logS: -5.04998	SlogP: 4.56697	Reactive groups: 0

Topological Properties
Globularity: 0.0144351	Sterimol/B1: 2.08274	Sterimol/B2: 2.75099	Sterimol/B3: 2.97214
Sterimol/B4: 7.47879	Sterimol/L: 20.3006

Surface and Volume Properties
Accessible surface: 638.241	Positive charged surface: 419.234	Negative charged surface: 213.515	Volume: 337.375
Hydrophobic surface: 577.27	Hydrophilic surface: 60.971

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.