MMsINC Database Search


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MMsINC code: MMs00920396

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂

SMILES:

Clc1cccc(NC(=O)c2noc(c2)C(C)C)c1C

InChI:

InChI=1/C14H15ClN2O2/c1-8(2)13-7-12(17-19-13)14(18)16-11-6-4-5-10(15)9(11)3/h4-8H,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.93 kcal/mol

Physical Properties
Molecular Weight: 278.739 g/mol	logS: -3.76583	SlogP: 4.01212	Reactive groups: 0

Topological Properties
Globularity: 0.0366228	Sterimol/B1: 2.0625	Sterimol/B2: 3.06193	Sterimol/B3: 3.62442
Sterimol/B4: 6.65486	Sterimol/L: 16.1963

Surface and Volume Properties
Accessible surface: 507.661	Positive charged surface: 271.139	Negative charged surface: 236.523	Volume: 257
Hydrophobic surface: 403.739	Hydrophilic surface: 103.922

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.