MMsINC Database Search


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MMsINC code: MMs03610368

Type: Neutral
Formula: C₁₆H₂₀ClN₃O₂

SMILES:

Clc1nc(N2CCC(CC2)C)c2cc(OC)c(OC)cc2n1

InChI:

InChI=1/C16H20ClN3O2/c1-10-4-6-20(7-5-10)15-11-8-13(21-2)14(22-3)9-12(11)18-16(17)19-15/h8-10H,4-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1627 kcal/mol

Physical Properties
Molecular Weight: 321.808 g/mol	logS: -5.07925	SlogP: 3.5367	Reactive groups: 1

Topological Properties
Globularity: 0.0675677	Sterimol/B1: 3.62293	Sterimol/B2: 3.62557	Sterimol/B3: 5.03322
Sterimol/B4: 8.04243	Sterimol/L: 15.8331

Surface and Volume Properties
Accessible surface: 554.518	Positive charged surface: 394.113	Negative charged surface: 156.71	Volume: 300.5
Hydrophobic surface: 471.541	Hydrophilic surface: 82.977

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.