MMsINC Database Search


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MMsINC code: MMs00942840

Type: Neutral
Formula: C₂₄H₂₁ClN₂O₃

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(cc2)-c2oc3c(n2)cc(cc3)C(C)C)cc1

InChI:

InChI=1/C24H21ClN2O3/c1-15(2)17-5-12-22-21(13-17)27-24(30-22)16-3-8-19(9-4-16)26-23(28)14-29-20-10-6-18(25)7-11-20/h3-13,15H,14H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.042 kcal/mol

Physical Properties
Molecular Weight: 420.896 g/mol	logS: -8.98601	SlogP: 6.2891	Reactive groups: 0

Topological Properties
Globularity: 0.0121571	Sterimol/B1: 2.40799	Sterimol/B2: 3.76845	Sterimol/B3: 4.61218
Sterimol/B4: 4.90858	Sterimol/L: 25.7431

Surface and Volume Properties
Accessible surface: 721.333	Positive charged surface: 404.905	Negative charged surface: 316.428	Volume: 395.75
Hydrophobic surface: 591.484	Hydrophilic surface: 129.849

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.