MMsINC Database Search


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MMsINC code: MMs00825277

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂

SMILES:

Clc1cc(ccc1)CNc1nc2c(c(c1)C)c(OC)ccc2OC

InChI:

InChI=1/C19H19ClN2O2/c1-12-9-17(21-11-13-5-4-6-14(20)10-13)22-19-16(24-3)8-7-15(23-2)18(12)19/h4-10H,11H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.344 kcal/mol

Physical Properties
Molecular Weight: 342.826 g/mol	logS: -5.15801	SlogP: 5.09232	Reactive groups: 0

Topological Properties
Globularity: 0.044652	Sterimol/B1: 2.15712	Sterimol/B2: 3.67834	Sterimol/B3: 4.68142
Sterimol/B4: 9.69995	Sterimol/L: 16.8265

Surface and Volume Properties
Accessible surface: 603.038	Positive charged surface: 386.981	Negative charged surface: 211.05	Volume: 327.125
Hydrophobic surface: 544.132	Hydrophilic surface: 58.906

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.