MMsINC Database Search


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MMsINC code: MMs02316834

Type: Neutral
Formula: C₁₆H₂₂ClN₃

SMILES:

Clc1cc2c(cc1)ccnc2NCCCN(CC)CC

InChI:

InChI=1/C16H22ClN3/c1-3-20(4-2)11-5-9-18-16-15-12-14(17)7-6-13(15)8-10-19-16/h6-8,10,12H,3-5,9,11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3253 kcal/mol

Physical Properties
Molecular Weight: 291.826 g/mol	logS: -3.60071	SlogP: 4.032	Reactive groups: 0

Topological Properties
Globularity: 0.0419521	Sterimol/B1: 2.32304	Sterimol/B2: 3.5237	Sterimol/B3: 4.89404
Sterimol/B4: 7.42615	Sterimol/L: 15.8818

Surface and Volume Properties
Accessible surface: 570.394	Positive charged surface: 372.451	Negative charged surface: 187.743	Volume: 295
Hydrophobic surface: 498.743	Hydrophilic surface: 71.651

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02316836
NCID-ZINC01683256