MMsINC Database Search


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MMsINC code: MMs00063435

Type: Neutral
Formula: C₁₇H₁₈Cl₂N₂O

SMILES:

Clc1cc2c3cc(Cl)ccc3n(c2cc1)CC(O)CN(C)C

InChI:

InChI=1/C17H18Cl2N2O/c1-20(2)9-13(22)10-21-16-5-3-11(18)7-14(16)15-8-12(19)4-6-17(15)21/h3-8,13,22H,9-10H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.878 kcal/mol

Physical Properties
Molecular Weight: 337.25 g/mol	logS: -4.5794	SlogP: 4.2902	Reactive groups: 0

Topological Properties
Globularity: 0.065818	Sterimol/B1: 2.31567	Sterimol/B2: 4.48116	Sterimol/B3: 5.44529
Sterimol/B4: 7.06658	Sterimol/L: 14.37

Surface and Volume Properties
Accessible surface: 566.44	Positive charged surface: 304.321	Negative charged surface: 250.63	Volume: 312.375
Hydrophobic surface: 535.912	Hydrophilic surface: 30.528

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00063436
ASINEX-ZINC00043964