MMsINC Database Search


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MMsINC code: MMs02146383

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₂O

SMILES:

Clc1ccc(Cl)cc1CNC(=O)c1[nH]c2c(cc(cc2)CC)c1

InChI:

InChI=1/C18H16Cl2N2O/c1-2-11-3-6-16-12(7-11)9-17(22-16)18(23)21-10-13-8-14(19)4-5-15(13)20/h3-9,22H,2,10H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3875 kcal/mol

Physical Properties
Molecular Weight: 347.245 g/mol	logS: -6.19945	SlogP: 5.23347	Reactive groups: 0

Topological Properties
Globularity: 0.0443299	Sterimol/B1: 3.78425	Sterimol/B2: 3.83984	Sterimol/B3: 4.94239
Sterimol/B4: 5.38301	Sterimol/L: 18.6035

Surface and Volume Properties
Accessible surface: 602.775	Positive charged surface: 281.24	Negative charged surface: 315.51	Volume: 315.375
Hydrophobic surface: 509.389	Hydrophilic surface: 93.386

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.