MMsINC Database Search


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MMsINC code: MMs01863829

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O

SMILES:

Clc1ccc(cc1)C(=O)NCCc1c2cc(Cl)ccc2[nH]c1

InChI:

InChI=1/C17H14Cl2N2O/c18-13-3-1-11(2-4-13)17(22)20-8-7-12-10-21-16-6-5-14(19)9-15(12)16/h1-6,9-10,21H,7-8H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4452 kcal/mol

Physical Properties
Molecular Weight: 333.218 g/mol	logS: -5.11886	SlogP: 4.44717	Reactive groups: 0

Topological Properties
Globularity: 0.0593031	Sterimol/B1: 2.5082	Sterimol/B2: 5.13574	Sterimol/B3: 5.13641
Sterimol/B4: 5.40298	Sterimol/L: 18.103

Surface and Volume Properties
Accessible surface: 572.506	Positive charged surface: 256.692	Negative charged surface: 310.801	Volume: 299.625
Hydrophobic surface: 485.02	Hydrophilic surface: 87.486

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.