MMsINC Database Search


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MMsINC code: MMs02357926

Type: Neutral
Formula: C₂₁H₁₆Cl₂N-

SMILES:

ClC=1C=C[C-](CC=1)C(=C=Nc1ccc(cc1)C)c1ccc(Cl)cc1

InChI:

InChI=1/C21H15Cl2N/c1-15-2-12-20(13-3-15)24-14-21(16-4-8-18(22)9-5-16)17-6-10-19(23)11-7-17/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=964989 kcal/mol

Physical Properties
Molecular Weight: 353.272 g/mol	logS: -6.61544	SlogP: 6.6165	Reactive groups: 0

Topological Properties
Globularity: 0.146784	Sterimol/B1: 2.64252	Sterimol/B2: 5.50911	Sterimol/B3: 6.78408
Sterimol/B4: 7.54232	Sterimol/L: 14.1016

Surface and Volume Properties
Accessible surface: 609.363	Positive charged surface: 268.892	Negative charged surface: 340.471	Volume: 333.875
Hydrophobic surface: 559.423	Hydrophilic surface: 49.94

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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.