MMsINC Database Search


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MMsINC code: MMs01985264

Type: Neutral
Formula: C₁₃H₁₈Cl₂N₂O

SMILES:

Clc1cc(NC(=O)NCCCCCC)ccc1Cl

InChI:

InChI=1/C13H18Cl2N2O/c1-2-3-4-5-8-16-13(18)17-10-6-7-11(14)12(15)9-10/h6-7,9H,2-5,8H2,1H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.829 kcal/mol

Physical Properties
Molecular Weight: 289.206 g/mol	logS: -4.97141	SlogP: 4.6952	Reactive groups: 0

Topological Properties
Globularity: 0.0170637	Sterimol/B1: 2.75999	Sterimol/B2: 2.88289	Sterimol/B3: 3.75211
Sterimol/B4: 4.16753	Sterimol/L: 19.6132

Surface and Volume Properties
Accessible surface: 552.631	Positive charged surface: 322.931	Negative charged surface: 229.7	Volume: 268.75
Hydrophobic surface: 463.029	Hydrophilic surface: 89.602

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.