MMsINC Database Search


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MMsINC code: MMs03338270

Type: Neutral
Formula: C₁₈H₂₀ClN₃O₂

SMILES:

Clc1cc(C(=O)N\N=C\c2ccc(N(CC)CC)cc2)c(O)cc1

InChI:

InChI=1/C18H20ClN3O2/c1-3-22(4-2)15-8-5-13(6-9-15)12-20-21-18(24)16-11-14(19)7-10-17(16)23/h5-12,23H,3-4H2,1-2H3,(H,21,24)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.92 kcal/mol

Physical Properties
Molecular Weight: 345.83 g/mol	logS: -4.49232	SlogP: 3.6557	Reactive groups: 0

Topological Properties
Globularity: 0.0172625	Sterimol/B1: 2.13008	Sterimol/B2: 2.49808	Sterimol/B3: 4.22985
Sterimol/B4: 7.28916	Sterimol/L: 18.9126

Surface and Volume Properties
Accessible surface: 636.014	Positive charged surface: 366.221	Negative charged surface: 269.793	Volume: 331.5
Hydrophobic surface: 461.135	Hydrophilic surface: 174.879

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.