MMsINC Database Search


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MMsINC code: MMs02146435

Type: Neutral
Formula: C₁₇H₁₆ClNO₂

SMILES:

Clc1cc(ccc1)C1=NCCc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C17H16ClNO2/c1-20-15-9-11-6-7-19-17(14(11)10-16(15)21-2)12-4-3-5-13(18)8-12/h3-5,8-10H,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.084 kcal/mol

Physical Properties
Molecular Weight: 301.773 g/mol	logS: -4.57138	SlogP: 3.75067	Reactive groups: 0

Topological Properties
Globularity: 0.060849	Sterimol/B1: 2.99453	Sterimol/B2: 3.29736	Sterimol/B3: 5.36414
Sterimol/B4: 6.53204	Sterimol/L: 15.5458

Surface and Volume Properties
Accessible surface: 524.097	Positive charged surface: 350.138	Negative charged surface: 173.959	Volume: 284
Hydrophobic surface: 494.498	Hydrophilic surface: 29.599

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

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Ions/Tautomers related molecules: no related molecules available.