MMsINC Database Search


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MMsINC code: MMs00552284

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₂

SMILES:

Clc1cc(ccc1)C(=O)NNC=1CC(CC(=O)C=1)(C)C

InChI:

InChI=1/C15H17ClN2O2/c1-15(2)8-12(7-13(19)9-15)17-18-14(20)10-4-3-5-11(16)6-10/h3-7,17H,8-9H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5366 kcal/mol

Physical Properties
Molecular Weight: 292.766 g/mol	logS: -4.0102	SlogP: 2.8474	Reactive groups: 1

Topological Properties
Globularity: 0.0392926	Sterimol/B1: 2.95292	Sterimol/B2: 3.40996	Sterimol/B3: 3.73772
Sterimol/B4: 5.95852	Sterimol/L: 15.8378

Surface and Volume Properties
Accessible surface: 525.497	Positive charged surface: 258.493	Negative charged surface: 267.003	Volume: 273.125
Hydrophobic surface: 383.051	Hydrophilic surface: 142.446

Pharmacophoric Properties
Hydrogen bond donors: 2	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.