MMsINC Database Search


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MMsINC code: MMs02673765

Type: Neutral
Formula: C₁₅H₂₂Cl₂N₂O

SMILES:

Clc1c(NC(=O)N(CC(C)C)CC(C)C)cccc1Cl

InChI:

InChI=1/C15H22Cl2N2O/c1-10(2)8-19(9-11(3)4)15(20)18-13-7-5-6-12(16)14(13)17/h5-7,10-11H,8-9H2,1-4H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8752 kcal/mol

Physical Properties
Molecular Weight: 317.26 g/mol	logS: -4.25228	SlogP: 5.1393	Reactive groups: 0

Topological Properties
Globularity: 0.138598	Sterimol/B1: 2.18789	Sterimol/B2: 3.45054	Sterimol/B3: 4.55831
Sterimol/B4: 8.80939	Sterimol/L: 14.2888

Surface and Volume Properties
Accessible surface: 549.698	Positive charged surface: 306.674	Negative charged surface: 243.024	Volume: 301.875
Hydrophobic surface: 466.144	Hydrophilic surface: 83.554

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.