MMsINC Database Search


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MMsINC code: MMs00959712

Type: Neutral
Formula: C₂₄H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)CCN1C(=O)c2c(N(Cc3ccc(cc3)C)C1=O)cccc2

InChI:

InChI=1/C24H21ClN2O2/c1-17-6-8-19(9-7-17)16-27-22-5-3-2-4-21(22)23(28)26(24(27)29)15-14-18-10-12-20(25)13-11-18/h2-13H,14-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6306 kcal/mol

Physical Properties
Molecular Weight: 404.897 g/mol	logS: -6.5314	SlogP: 5.73989	Reactive groups: 0

Topological Properties
Globularity: 0.0687758	Sterimol/B1: 2.16575	Sterimol/B2: 2.19757	Sterimol/B3: 5.4036
Sterimol/B4: 10.2048	Sterimol/L: 18.2357

Surface and Volume Properties
Accessible surface: 678.235	Positive charged surface: 352.22	Negative charged surface: 326.015	Volume: 384.125
Hydrophobic surface: 623.517	Hydrophilic surface: 54.718

Pharmacophoric Properties
Hydrogen bond donors: 0	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.