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MMsINC code: MMs02859802

Type: Neutral
Formula: C₁₂H₁₅ClN₂O

SMILES:

Clc1cccc(C)c1NC(=O)CNCC=C

InChI:

InChI=1/C12H15ClN2O/c1-3-7-14-8-11(16)15-12-9(2)5-4-6-10(12)13/h3-6,14H,1,7-8H2,2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6792 kcal/mol

Physical Properties
Molecular Weight: 238.718 g/mol	logS: -2.7449	SlogP: 2.36252	Reactive groups: 0

Topological Properties
Globularity: 0.0621523	Sterimol/B1: 2.12812	Sterimol/B2: 3.11086	Sterimol/B3: 3.2282
Sterimol/B4: 7.19847	Sterimol/L: 15.2606

Surface and Volume Properties
Accessible surface: 477.152	Positive charged surface: 265.234	Negative charged surface: 211.919	Volume: 232.5
Hydrophobic surface: 362.511	Hydrophilic surface: 114.641

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

MMs02859803
PUBCHEM-ZINC02033237