MMsINC Database Search


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MMsINC code: MMs02447571

Type: Neutral
Formula: C₁₈H₂₀ClN₃O

SMILES:

Clc1cc2nc3c(cc(O)cc3)c(NCCCN(C)C)c2cc1

InChI:

InChI=1/C18H20ClN3O/c1-22(2)9-3-8-20-18-14-6-4-12(19)10-17(14)21-16-7-5-13(23)11-15(16)18/h4-7,10-11,23H,3,8-9H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.414 kcal/mol

Physical Properties
Molecular Weight: 329.831 g/mol	logS: -4.08856	SlogP: 4.1106	Reactive groups: 0

Topological Properties
Globularity: 0.0513962	Sterimol/B1: 2.36108	Sterimol/B2: 4.02519	Sterimol/B3: 6.06229
Sterimol/B4: 7.41454	Sterimol/L: 14.8667

Surface and Volume Properties
Accessible surface: 591.449	Positive charged surface: 380.193	Negative charged surface: 201.72	Volume: 317.25
Hydrophobic surface: 492.437	Hydrophilic surface: 99.012

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

MMs02447572
NCID-ZINC05201580