MMsINC Database Search


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MMsINC code: MMs03642673

Type: Neutral
Formula: C₁₇H₂₀ClN₃

SMILES:

Clc1ccc(cc1)C(N1CCNCC1)c1ncccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.055 kcal/mol

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

Topological Properties
Globularity: 0.339986	Sterimol/B1: 2.04972	Sterimol/B2: 3.55086	Sterimol/B3: 6.67983
Sterimol/B4: 9.00396	Sterimol/L: 11.3839

Surface and Volume Properties
Accessible surface: 532.131	Positive charged surface: 347.448	Negative charged surface: 184.684	Volume: 299.5
Hydrophobic surface: 498.634	Hydrophilic surface: 33.497

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

MMs03642674
PUBCHEM-ZINC06257087