MMsINC Database Search


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MMsINC code: MMs01077262

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₃

SMILES:

Clc1ccc(cc1)-c1oc(cc1)C(=O)Nc1ccc(N2CCOCC2)cc1

InChI:

InChI=1/C21H19ClN2O3/c22-16-3-1-15(2-4-16)19-9-10-20(27-19)21(25)23-17-5-7-18(8-6-17)24-11-13-26-14-12-24/h1-10H,11-14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.113 kcal/mol

Physical Properties
Molecular Weight: 382.847 g/mol	logS: -6.4548	SlogP: 4.6889	Reactive groups: 0

Topological Properties
Globularity: 0.0188446	Sterimol/B1: 3.01214	Sterimol/B2: 3.33078	Sterimol/B3: 3.53865
Sterimol/B4: 6.4427	Sterimol/L: 20.9404

Surface and Volume Properties
Accessible surface: 647.136	Positive charged surface: 379.885	Negative charged surface: 267.25	Volume: 352.125
Hydrophobic surface: 572.64	Hydrophilic surface: 74.496

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.