MMsINC Database Search


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MMsINC code: MMs01038335

Type: Neutral
Formula: C₂₁H₂₀ClNO₃

SMILES:

Clc1cc(ccc1)CN(C(=O)c1ccc(OCC)cc1)Cc1occc1

InChI:

InChI=1/C21H20ClNO3/c1-2-25-19-10-8-17(9-11-19)21(24)23(15-20-7-4-12-26-20)14-16-5-3-6-18(22)13-16/h3-13H,2,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1757 kcal/mol

Physical Properties
Molecular Weight: 369.848 g/mol	logS: -5.82427	SlogP: 5.7071	Reactive groups: 0

Topological Properties
Globularity: 0.0766831	Sterimol/B1: 3.30595	Sterimol/B2: 4.87625	Sterimol/B3: 6.23156
Sterimol/B4: 7.84354	Sterimol/L: 15.6377

Surface and Volume Properties
Accessible surface: 638.149	Positive charged surface: 329.071	Negative charged surface: 309.078	Volume: 349.875
Hydrophobic surface: 565.155	Hydrophilic surface: 72.994

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.