MMsINC Database Search


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MMsINC code: MMs01522633

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₃

SMILES:

Clc1ccc(cc1)CCNC(=O)COc1ccccc1C(=O)Nc1ccccc1

InChI:

InChI=1/C23H21ClN2O3/c24-18-12-10-17(11-13-18)14-15-25-22(27)16-29-21-9-5-4-8-20(21)23(28)26-19-6-2-1-3-7-19/h1-13H,14-16H2,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.448 kcal/mol

Physical Properties
Molecular Weight: 408.885 g/mol	logS: -6.14148	SlogP: 4.32997	Reactive groups: 0

Topological Properties
Globularity: 0.0282745	Sterimol/B1: 2.55552	Sterimol/B2: 3.59569	Sterimol/B3: 3.64629
Sterimol/B4: 11.4249	Sterimol/L: 19.9961

Surface and Volume Properties
Accessible surface: 718.007	Positive charged surface: 392.761	Negative charged surface: 325.245	Volume: 385.375
Hydrophobic surface: 635.279	Hydrophilic surface: 82.728

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.