MMsINC Database Search


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MMsINC code: MMs03470729

Type: Neutral
Formula: C₂₀H₁₅ClN₂

SMILES:

Clc1ccc(cc1)C(n1ccnc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H15ClN2/c21-19-9-7-16(8-10-19)20(23-12-11-22-14-23)18-6-5-15-3-1-2-4-17(15)13-18/h1-14,20H/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7629 kcal/mol

Physical Properties
Molecular Weight: 318.807 g/mol	logS: -6.03108	SlogP: 5.4229	Reactive groups: 0

Topological Properties
Globularity: 0.115852	Sterimol/B1: 3.79245	Sterimol/B2: 3.80053	Sterimol/B3: 3.99506
Sterimol/B4: 7.6358	Sterimol/L: 14.9176

Surface and Volume Properties
Accessible surface: 548.823	Positive charged surface: 281.988	Negative charged surface: 255.994	Volume: 305.75
Hydrophobic surface: 513.77	Hydrophilic surface: 35.053

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.