MMsINC Database Search


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MMsINC code: MMs00571804

Type: Neutral
Formula: C₂₄H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)Cn1cc(c2c1cccc2)C(=O)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C24H19ClN2O2/c1-16-6-12-19(13-7-16)26-24(29)23(28)21-15-27(22-5-3-2-4-20(21)22)14-17-8-10-18(25)11-9-17/h2-13,15H,14H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.615 kcal/mol

Physical Properties
Molecular Weight: 402.881 g/mol	logS: -6.84624	SlogP: 5.73922	Reactive groups: 0

Topological Properties
Globularity: 0.0396829	Sterimol/B1: 3.70427	Sterimol/B2: 4.53507	Sterimol/B3: 5.2496
Sterimol/B4: 7.79792	Sterimol/L: 17.6492

Surface and Volume Properties
Accessible surface: 682.586	Positive charged surface: 338.547	Negative charged surface: 338.18	Volume: 381.25
Hydrophobic surface: 592.432	Hydrophilic surface: 90.154

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.