MMsINC Database Search


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MMsINC code: MMs00091175

Type: Neutral
Formula: C₁₇H₂₀ClN₃

SMILES:

Clc1ccccc1CN1CCN(CC1)Cc1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9316 kcal/mol

Physical Properties
Molecular Weight: 301.821 g/mol	logS: -2.54711	SlogP: 3.5856	Reactive groups: 0

Topological Properties
Globularity: 0.10192	Sterimol/B1: 2.90805	Sterimol/B2: 2.95062	Sterimol/B3: 4.31292
Sterimol/B4: 6.64055	Sterimol/L: 15.0293

Surface and Volume Properties
Accessible surface: 538.53	Positive charged surface: 379.953	Negative charged surface: 158.577	Volume: 300
Hydrophobic surface: 509.357	Hydrophilic surface: 29.173

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

MMs00091176
ASINEX-ZINC00200658