MMsINC Database Search


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MMsINC code: MMs00178220

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₂

SMILES:

Clc1ccccc1-c1onc(c1)C(=O)N1C(CC(CC1C)C)C

InChI:

InChI=1/C18H21ClN2O2/c1-11-8-12(2)21(13(3)9-11)18(22)16-10-17(23-20-16)14-6-4-5-7-15(14)19/h4-7,10-13H,8-9H2,1-3H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.922 kcal/mol

Physical Properties
Molecular Weight: 332.831 g/mol	logS: -5.27755	SlogP: 4.6441	Reactive groups: 0

Topological Properties
Globularity: 0.0649685	Sterimol/B1: 2.50353	Sterimol/B2: 2.51906	Sterimol/B3: 5.24814
Sterimol/B4: 6.36489	Sterimol/L: 17.1998

Surface and Volume Properties
Accessible surface: 567.967	Positive charged surface: 333.447	Negative charged surface: 234.52	Volume: 315.25
Hydrophobic surface: 476.588	Hydrophilic surface: 91.379

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.