MMsINC Database Search


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MMsINC code: MMs01974806

Type: Neutral
Formula: C₁₆H₂₀ClN₃O

SMILES:

Clc1cc(CN2CCN(CC2)CC)c(O)c2ncccc12

InChI:

InChI=1/C16H20ClN3O/c1-2-19-6-8-20(9-7-19)11-12-10-14(17)13-4-3-5-18-15(13)16(12)21/h3-5,10,21H,2,6-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.842 kcal/mol

Physical Properties
Molecular Weight: 305.809 g/mol	logS: -2.59115	SlogP: 2.9977	Reactive groups: 0

Topological Properties
Globularity: 0.0887183	Sterimol/B1: 2.59176	Sterimol/B2: 3.81314	Sterimol/B3: 4.27988
Sterimol/B4: 6.5875	Sterimol/L: 15.0001

Surface and Volume Properties
Accessible surface: 533.226	Positive charged surface: 375.009	Negative charged surface: 153.055	Volume: 292.875
Hydrophobic surface: 453.502	Hydrophilic surface: 79.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01974807
IFLAB-ZINC00134611