MMsINC Database Search


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MMsINC code: MMs00910254

Type: Neutral
Formula: C₂₁H₁₇ClN₂O

SMILES:

Clc1cc(ccc1)C(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C21H17ClN2O/c1-2-24-19-9-4-3-8-17(19)18-13-16(10-11-20(18)24)23-21(25)14-6-5-7-15(22)12-14/h3-13H,2H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3137 kcal/mol

Physical Properties
Molecular Weight: 348.833 g/mol	logS: -6.44696	SlogP: 5.9865	Reactive groups: 0

Topological Properties
Globularity: 0.0209483	Sterimol/B1: 2.26587	Sterimol/B2: 2.74668	Sterimol/B3: 3.44696
Sterimol/B4: 8.21233	Sterimol/L: 16.8206

Surface and Volume Properties
Accessible surface: 601.873	Positive charged surface: 295.084	Negative charged surface: 294.526	Volume: 332
Hydrophobic surface: 544.171	Hydrophilic surface: 57.702

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.