MMsINC Database Search


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MMsINC code: MMs00942834

Type: Neutral
Formula: C₂₄H₂₁ClN₂O₂

SMILES:

Clc1cc(ccc1C)C(=O)Nc1ccc(cc1)-c1oc2c(n1)cc(cc2)C(C)C

InChI:

InChI=1/C24H21ClN2O2/c1-14(2)17-8-11-22-21(13-17)27-24(29-22)16-6-9-19(10-7-16)26-23(28)18-5-4-15(3)20(25)12-18/h4-14H,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.679 kcal/mol

Physical Properties
Molecular Weight: 404.897 g/mol	logS: -9.06966	SlogP: 6.83232	Reactive groups: 0

Topological Properties
Globularity: 0.0132286	Sterimol/B1: 3.48839	Sterimol/B2: 3.54527	Sterimol/B3: 3.55387
Sterimol/B4: 4.70452	Sterimol/L: 23.0285

Surface and Volume Properties
Accessible surface: 705.694	Positive charged surface: 387.031	Negative charged surface: 318.662	Volume: 387
Hydrophobic surface: 589.917	Hydrophilic surface: 115.777

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.