MMsINC Database Search


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MMsINC code: MMs00160325

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₄

SMILES:

Clc1cc(NC(=O)C2CCN(CC2)C(=O)c2ccc(OC)cc2)ccc1OC

InChI:

InChI=1/C21H23ClN2O4/c1-27-17-6-3-15(4-7-17)21(26)24-11-9-14(10-12-24)20(25)23-16-5-8-19(28-2)18(22)13-16/h3-8,13-14H,9-12H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.524 kcal/mol

Physical Properties
Molecular Weight: 402.878 g/mol	logS: -4.56536	SlogP: 3.8481	Reactive groups: 0

Topological Properties
Globularity: 0.0447575	Sterimol/B1: 2.84071	Sterimol/B2: 3.42794	Sterimol/B3: 4.45144
Sterimol/B4: 7.72775	Sterimol/L: 21.0556

Surface and Volume Properties
Accessible surface: 679.041	Positive charged surface: 449.177	Negative charged surface: 229.864	Volume: 371.625
Hydrophobic surface: 598.874	Hydrophilic surface: 80.167

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.