MMsINC Database Search


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MMsINC code: MMs03532621

Type: Neutral
Formula: C₁₇H₂₀ClN₃

SMILES:

Clc1ccccc1NC1CCN(CC1)Cc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1917 kcal/mol

Physical Properties
Molecular Weight: 301.821 g/mol	logS: -2.87566	SlogP: 4.0779	Reactive groups: 0

Topological Properties
Globularity: 0.0867931	Sterimol/B1: 2.45134	Sterimol/B2: 3.06451	Sterimol/B3: 5.47484
Sterimol/B4: 6.13138	Sterimol/L: 15.8172

Surface and Volume Properties
Accessible surface: 550.997	Positive charged surface: 361.585	Negative charged surface: 189.412	Volume: 298.375
Hydrophobic surface: 520.293	Hydrophilic surface: 30.704

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

MMs03532622
PUBCHEM-ZINC06080025