MMsINC Database Search


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MMsINC code: MMs01699378

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₄

SMILES:

Clc1cc(NC(=O)COc2ccc(cc2)C(=O)CC)c(N2CCOCC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.957 kcal/mol

Physical Properties
Molecular Weight: 402.878 g/mol	logS: -4.89891	SlogP: 3.7868	Reactive groups: 0

Topological Properties
Globularity: 0.0320624	Sterimol/B1: 3.26568	Sterimol/B2: 3.89024	Sterimol/B3: 4.14683
Sterimol/B4: 8.41553	Sterimol/L: 18.9222

Surface and Volume Properties
Accessible surface: 689.473	Positive charged surface: 434.488	Negative charged surface: 254.985	Volume: 374
Hydrophobic surface: 569.295	Hydrophilic surface: 120.178

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.