MMsINC Database Search


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MMsINC code: MMs03790889

Type: Neutral
Formula: C₁₇H₂₀ClN₃

SMILES:

Clc1cc(ccc1)C(N1CCNCC1)c1ncccc1C

InChI:

InChI=1/C17H20ClN3/c1-13-4-3-7-20-16(13)17(21-10-8-19-9-11-21)14-5-2-6-15(18)12-14/h2-7,12,17,19H,8-11H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.722 kcal/mol

Physical Properties
Molecular Weight: 301.821 g/mol	logS: -2.72955	SlogP: 3.13352	Reactive groups: 0

Topological Properties
Globularity: 0.352818	Sterimol/B1: 2.04497	Sterimol/B2: 3.60343	Sterimol/B3: 6.92114
Sterimol/B4: 7.75557	Sterimol/L: 11.5442

Surface and Volume Properties
Accessible surface: 531.583	Positive charged surface: 345.225	Negative charged surface: 186.357	Volume: 296.375
Hydrophobic surface: 498.085	Hydrophilic surface: 33.498

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

MMs03790890
PUBCHEM-ZINC06547706