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MMsINC code: MMs02522311

Type: Neutral
Formula: C₁₄H₁₉ClN₂O₂

SMILES:

Clc1cc(ccc1C)C(=O)NCCN1CCOCC1

InChI:

InChI=1/C14H19ClN2O2/c1-11-2-3-12(10-13(11)15)14(18)16-4-5-17-6-8-19-9-7-17/h2-3,10H,4-9H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3521 kcal/mol

Physical Properties
Molecular Weight: 282.771 g/mol	logS: -2.61514	SlogP: 1.71042	Reactive groups: 0

Topological Properties
Globularity: 0.0257678	Sterimol/B1: 3.03094	Sterimol/B2: 3.19149	Sterimol/B3: 4.17809
Sterimol/B4: 4.68787	Sterimol/L: 16.7826

Surface and Volume Properties
Accessible surface: 531.051	Positive charged surface: 354.819	Negative charged surface: 176.232	Volume: 269.25
Hydrophobic surface: 472.771	Hydrophilic surface: 58.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02522312
NIH-ZINC00859254