MMsINC Database Search


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MMsINC code: MMs03453081

Type: Neutral
Formula: C₁₈H₂₀ClN₃O

SMILES:

Clc1ccccc1C(=O)NCN1CCN(CC1)c1ccccc1

InChI:

InChI=1/C18H20ClN3O/c19-17-9-5-4-8-16(17)18(23)20-14-21-10-12-22(13-11-21)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.285 kcal/mol

Physical Properties
Molecular Weight: 329.831 g/mol	logS: -3.73928	SlogP: 2.8495	Reactive groups: 0

Topological Properties
Globularity: 0.0822701	Sterimol/B1: 3.02439	Sterimol/B2: 3.39029	Sterimol/B3: 5.1525
Sterimol/B4: 6.21726	Sterimol/L: 17.2729

Surface and Volume Properties
Accessible surface: 577.061	Positive charged surface: 348.359	Negative charged surface: 228.703	Volume: 315
Hydrophobic surface: 526.873	Hydrophilic surface: 50.188

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: no related molecules available.