MMsINC Database Search


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MMsINC code: MMs03470681

Type: Neutral
Formula: C₂₀H₁₅ClN₂

SMILES:

Clc1ccc(cc1)C(n1ccnc1)c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.714 kcal/mol

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

Topological Properties
Globularity: 0.370363	Sterimol/B1: 3.45769	Sterimol/B2: 4.85063	Sterimol/B3: 6.02912
Sterimol/B4: 7.05753	Sterimol/L: 13.6982

Surface and Volume Properties
Accessible surface: 543.227	Positive charged surface: 263.924	Negative charged surface: 269.083	Volume: 303.5
Hydrophobic surface: 506.105	Hydrophilic surface: 37.122

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.