MMsINC Database Search


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MMsINC code: MMs02677935

Type: Neutral
Formula: C₁₂H₁₆Cl₂N₂O

SMILES:

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

InChI:

InChI=1/C12H16Cl2N2O/c1-3-4-8(2)15-12(17)16-9-5-6-10(13)11(14)7-9/h5-8H,3-4H2,1-2H3,(H2,15,16,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6667 kcal/mol

Physical Properties
Molecular Weight: 275.179 g/mol	logS: -4.26818	SlogP: 4.3035	Reactive groups: 0

Topological Properties
Globularity: 0.0962037	Sterimol/B1: 2.52232	Sterimol/B2: 3.96272	Sterimol/B3: 4.06849
Sterimol/B4: 6.12395	Sterimol/L: 15.9834

Surface and Volume Properties
Accessible surface: 512.447	Positive charged surface: 275.029	Negative charged surface: 237.418	Volume: 250.375
Hydrophobic surface: 416.696	Hydrophilic surface: 95.751

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.