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MMsINC code: MMs03040901

Type: Neutral
Formula: C₁₉H₂₃ClN₂O₂

SMILES:

Clc1cc(ccc1OCc1ccccc1)C(O)CN1CCNCC1

InChI:

InChI=1/C19H23ClN2O2/c20-17-12-16(18(23)13-22-10-8-21-9-11-22)6-7-19(17)24-14-15-4-2-1-3-5-15/h1-7,12,18,21,23H,8-11,13-14H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.699 kcal/mol

Physical Properties
Molecular Weight: 346.858 g/mol	logS: -3.52214	SlogP: 3.2195	Reactive groups: 0

Topological Properties
Globularity: 0.0501387	Sterimol/B1: 3.56602	Sterimol/B2: 3.93342	Sterimol/B3: 4.35782
Sterimol/B4: 5.0997	Sterimol/L: 19.7555

Surface and Volume Properties
Accessible surface: 627.063	Positive charged surface: 399.956	Negative charged surface: 227.107	Volume: 334.875
Hydrophobic surface: 555.739	Hydrophilic surface: 71.324

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03040902
PUBCHEM-ZINC03680270