MMsINC Database Search


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MMsINC code: MMs02653014

Type: Neutral
Formula: C₂₀H₂₃ClN₂O

SMILES:

Clc1cc(N2CCN(CC2)C(=O)CC(C)c2ccccc2)ccc1

InChI:

InChI=1/C20H23ClN2O/c1-16(17-6-3-2-4-7-17)14-20(24)23-12-10-22(11-13-23)19-9-5-8-18(21)15-19/h2-9,15-16H,10-14H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.774 kcal/mol

Physical Properties
Molecular Weight: 342.87 g/mol	logS: -4.48851	SlogP: 4.1824	Reactive groups: 0

Topological Properties
Globularity: 0.0740145	Sterimol/B1: 2.33943	Sterimol/B2: 3.33859	Sterimol/B3: 5.01344
Sterimol/B4: 6.49279	Sterimol/L: 17.5235

Surface and Volume Properties
Accessible surface: 610.414	Positive charged surface: 363.422	Negative charged surface: 246.992	Volume: 338.75
Hydrophobic surface: 558.368	Hydrophilic surface: 52.046

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.