MMsINC Database Search


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MMsINC code: MMs00407723

Type: Neutral
Formula: C₁₉H₂₀ClN₃O

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1CN1CCOCC1)cccc2

InChI:

InChI=1/C19H20ClN3O/c20-16-7-5-15(6-8-16)13-23-18-4-2-1-3-17(18)21-19(23)14-22-9-11-24-12-10-22/h1-8H,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5908 kcal/mol

Physical Properties
Molecular Weight: 341.842 g/mol	logS: -4.19553	SlogP: 4.103	Reactive groups: 0

Topological Properties
Globularity: 0.164748	Sterimol/B1: 2.37375	Sterimol/B2: 3.18195	Sterimol/B3: 4.85531
Sterimol/B4: 11.0099	Sterimol/L: 13.521

Surface and Volume Properties
Accessible surface: 576.882	Positive charged surface: 342.869	Negative charged surface: 234.014	Volume: 325.5
Hydrophobic surface: 525.79	Hydrophilic surface: 51.092

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00407724
ASINEX-ZINC04943193