MMsINC Database Search


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MMsINC code: MMs01819471

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1-c1nc(OC(C)C)c2c(n1)cccc2

InChI:

InChI=1/C17H14Cl2N2O/c1-10(2)22-17-13-5-3-4-6-15(13)20-16(21-17)12-8-7-11(18)9-14(12)19/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9337 kcal/mol

Physical Properties
Molecular Weight: 333.218 g/mol	logS: -7.30472	SlogP: 5.3908	Reactive groups: 0

Topological Properties
Globularity: 0.0490999	Sterimol/B1: 2.49551	Sterimol/B2: 2.5014	Sterimol/B3: 4.19962
Sterimol/B4: 9.78114	Sterimol/L: 14.7672

Surface and Volume Properties
Accessible surface: 557.065	Positive charged surface: 265.465	Negative charged surface: 279.701	Volume: 300.75
Hydrophobic surface: 486.975	Hydrophilic surface: 70.09

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.