MMsINC Database Search


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MMsINC code: MMs03703225

Type: Neutral
Formula: C₁₇H₂₀ClN₃

SMILES:

Clc1ccc(cc1)C(N1CCNCC1)c1ccncc1C

InChI:

InChI=1/C17H20ClN3/c1-13-12-20-7-6-16(13)17(21-10-8-19-9-11-21)14-2-4-15(18)5-3-14/h2-7,12,17,19H,8-11H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1136 kcal/mol

Physical Properties
Molecular Weight: 301.821 g/mol	logS: -2.57663	SlogP: 3.13352	Reactive groups: 0

Topological Properties
Globularity: 0.299044	Sterimol/B1: 2.10634	Sterimol/B2: 3.81094	Sterimol/B3: 6.02417
Sterimol/B4: 8.30354	Sterimol/L: 11.8148

Surface and Volume Properties
Accessible surface: 518.87	Positive charged surface: 356.936	Negative charged surface: 161.934	Volume: 296.125
Hydrophobic surface: 470.313	Hydrophilic surface: 48.557

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03703226
PUBCHEM-ZINC06391791