MMsINC Database Search


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MMsINC code: MMs01508604

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂

SMILES:

Clc1ccccc1CC(=O)Nc1ccccc1N1CCOCC1

InChI:

InChI=1/C18H19ClN2O2/c19-15-6-2-1-5-14(15)13-18(22)20-16-7-3-4-8-17(16)21-9-11-23-12-10-21/h1-8H,9-13H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.261 kcal/mol

Physical Properties
Molecular Weight: 330.815 g/mol	logS: -4.36952	SlogP: 3.35777	Reactive groups: 0

Topological Properties
Globularity: 0.10362	Sterimol/B1: 2.93211	Sterimol/B2: 4.48244	Sterimol/B3: 4.82004
Sterimol/B4: 5.95894	Sterimol/L: 15.2994

Surface and Volume Properties
Accessible surface: 562.886	Positive charged surface: 356.7	Negative charged surface: 206.187	Volume: 310.375
Hydrophobic surface: 516.343	Hydrophilic surface: 46.543

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.