MMsINC Database Search


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MMsINC code: MMs00086511

Type: Neutral
Formula: C₁₇H₂₀ClN₃

SMILES:

Clc1ccccc1CN1CCN(CC1)Cc1ncccc1

InChI:

InChI=1/C17H20ClN3/c18-17-7-2-1-5-15(17)13-20-9-11-21(12-10-20)14-16-6-3-4-8-19-16/h1-8H,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0201 kcal/mol

Physical Properties
Molecular Weight: 301.821 g/mol	logS: -2.70003	SlogP: 3.5856	Reactive groups: 0

Topological Properties
Globularity: 0.102238	Sterimol/B1: 2.42825	Sterimol/B2: 2.99159	Sterimol/B3: 4.23927
Sterimol/B4: 6.91527	Sterimol/L: 14.8218

Surface and Volume Properties
Accessible surface: 545.425	Positive charged surface: 367.621	Negative charged surface: 177.804	Volume: 299.375
Hydrophobic surface: 518.082	Hydrophilic surface: 27.343

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

MMs00086513
ASINEX-ZINC00182039