MMsINC Database Search


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MMsINC code: MMs00929000

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃

SMILES:

Clc1cc(N(C(=O)COC2=CC(=O)N(c3c2cccc3)CC)CC)ccc1

InChI:

InChI=1/C21H21ClN2O3/c1-3-23(16-9-7-8-15(22)12-16)21(26)14-27-19-13-20(25)24(4-2)18-11-6-5-10-17(18)19/h5-13H,3-4,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.181 kcal/mol

Physical Properties
Molecular Weight: 384.863 g/mol	logS: -5.47476	SlogP: 4.1171	Reactive groups: 0

Topological Properties
Globularity: 0.0463115	Sterimol/B1: 3.66674	Sterimol/B2: 3.81634	Sterimol/B3: 4.65257
Sterimol/B4: 7.43402	Sterimol/L: 17.9718

Surface and Volume Properties
Accessible surface: 647.406	Positive charged surface: 355.837	Negative charged surface: 291.569	Volume: 362.875
Hydrophobic surface: 539.019	Hydrophilic surface: 108.387

Pharmacophoric Properties
Hydrogen bond donors: 0	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.