MMsINC Database Search


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MMsINC code: MMs01087037

Type: Neutral
Formula: C₁₄H₁₈Cl₂N₂O

SMILES:

Clc1ccc(Cl)cc1OCC(NC1CCCCC1)=N

InChI:

InChI=1/C14H18Cl2N2O/c15-10-6-7-12(16)13(8-10)19-9-14(17)18-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7118 kcal/mol

Physical Properties
Molecular Weight: 301.217 g/mol	logS: -4.74831	SlogP: 4.27177	Reactive groups: 1

Topological Properties
Globularity: 0.0395509	Sterimol/B1: 3.11259	Sterimol/B2: 3.33888	Sterimol/B3: 4.62303
Sterimol/B4: 5.29146	Sterimol/L: 16.6263

Surface and Volume Properties
Accessible surface: 537.756	Positive charged surface: 303.146	Negative charged surface: 234.609	Volume: 275.375
Hydrophobic surface: 482.988	Hydrophilic surface: 54.768

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: no related molecules available.