MMsINC Database Search


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MMsINC code: MMs00112839

Type: Neutral
Formula: C₁₈H₂₀ClN₃O₂

SMILES:

Clc1ccc(N2CCN(\N=C\c3cc(O)c(OC)cc3)CC2)cc1

InChI:

InChI=1/C18H20ClN3O2/c1-24-18-7-2-14(12-17(18)23)13-20-22-10-8-21(9-11-22)16-5-3-15(19)4-6-16/h2-7,12-13,23H,8-11H2,1H3/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.441 kcal/mol

Physical Properties
Molecular Weight: 345.83 g/mol	logS: -3.55194	SlogP: 3.2103	Reactive groups: 0

Topological Properties
Globularity: 0.0465234	Sterimol/B1: 2.94708	Sterimol/B2: 3.04628	Sterimol/B3: 5.12827
Sterimol/B4: 5.51152	Sterimol/L: 20.3765

Surface and Volume Properties
Accessible surface: 616.651	Positive charged surface: 407.833	Negative charged surface: 208.818	Volume: 325.75
Hydrophobic surface: 523.971	Hydrophilic surface: 92.68

Pharmacophoric Properties
Hydrogen bond donors: 1	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.