MMsINC Database Search


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MMsINC code: MMs00978747

Type: Neutral
Formula: C₁₈H₁₅Cl₃N₂O

SMILES:

Clc1cc(N2C(N3C(CCC3)C2=O)c2cc(Cl)ccc2)ccc1Cl

InChI:

InChI=1/C18H15Cl3N2O/c19-12-4-1-3-11(9-12)17-22-8-2-5-16(22)18(24)23(17)13-6-7-14(20)15(21)10-13/h1,3-4,6-7,9-10,16-17H,2,5,8H2/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.93 kcal/mol

Physical Properties
Molecular Weight: 381.69 g/mol	logS: -5.93159	SlogP: 5.2521	Reactive groups: 0

Topological Properties
Globularity: 0.199602	Sterimol/B1: 2.41519	Sterimol/B2: 3.25037	Sterimol/B3: 5.69144
Sterimol/B4: 8.82058	Sterimol/L: 13.613

Surface and Volume Properties
Accessible surface: 549.938	Positive charged surface: 245.825	Negative charged surface: 304.113	Volume: 322.25
Hydrophobic surface: 512.555	Hydrophilic surface: 37.383

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

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.