MMsINC Database Search


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MMsINC code: MMs00919751

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1onc(c1)C(=O)N(CC)CC

InChI:

InChI=1/C14H15ClN2O2/c1-3-17(4-2)14(18)12-9-13(19-16-12)10-5-7-11(15)8-6-10/h5-9H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1679 kcal/mol

Physical Properties
Molecular Weight: 278.739 g/mol	logS: -4.00818	SlogP: 3.477	Reactive groups: 0

Topological Properties
Globularity: 0.0312247	Sterimol/B1: 2.31177	Sterimol/B2: 2.31993	Sterimol/B3: 3.66608
Sterimol/B4: 6.16721	Sterimol/L: 16.9174

Surface and Volume Properties
Accessible surface: 507.518	Positive charged surface: 273.216	Negative charged surface: 234.302	Volume: 258.875
Hydrophobic surface: 424.521	Hydrophilic surface: 82.997

Pharmacophoric Properties
Hydrogen bond donors: 0	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.