MMsINC Database Search


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MMsINC code: MMs02209486

Type: Neutral
Formula: C₂₀H₁₅ClN₂

SMILES:

Clc1ccccc1Nc1c2cc(ccc2nc2c1cccc2)C

InChI:

InChI=1/C20H15ClN2/c1-13-10-11-18-15(12-13)20(14-6-2-4-8-17(14)22-18)23-19-9-5-3-7-16(19)21/h2-12H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.662 kcal/mol

Physical Properties
Molecular Weight: 318.807 g/mol	logS: -6.64863	SlogP: 6.09342	Reactive groups: 0

Topological Properties
Globularity: 0.152619	Sterimol/B1: 4.32999	Sterimol/B2: 4.53222	Sterimol/B3: 4.58705
Sterimol/B4: 7.88597	Sterimol/L: 12.429

Surface and Volume Properties
Accessible surface: 545.711	Positive charged surface: 275.363	Negative charged surface: 264.958	Volume: 303.25
Hydrophobic surface: 510.837	Hydrophilic surface: 34.874

Pharmacophoric Properties
Hydrogen bond donors: 1	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.