MMsINC Database Search


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MMsINC code: MMs02677939

Type: Neutral
Formula: C₁₃H₁₈Cl₂N₂O

SMILES:

Clc1cc(NC(=O)NC(C(C)(C)C)C)ccc1Cl

InChI:

InChI=1/C13H18Cl2N2O/c1-8(13(2,3)4)16-12(18)17-9-5-6-10(14)11(15)7-9/h5-8H,1-4H3,(H2,16,17,18)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2907 kcal/mol

Physical Properties
Molecular Weight: 289.206 g/mol	logS: -4.1565	SlogP: 4.5495	Reactive groups: 0

Topological Properties
Globularity: 0.0968405	Sterimol/B1: 2.08185	Sterimol/B2: 3.79864	Sterimol/B3: 5.19157
Sterimol/B4: 5.80726	Sterimol/L: 15.7943

Surface and Volume Properties
Accessible surface: 512.415	Positive charged surface: 256.846	Negative charged surface: 255.569	Volume: 265.125
Hydrophobic surface: 397.691	Hydrophilic surface: 114.724

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.