MMsINC Database Search


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MMsINC code: MMs00339735

Type: Neutral
Formula: C₁₆H₂₀ClN₃O₂

SMILES:

Clc1ccc(cc1)CN1CCN(CC1)C1CC(=O)N(C)C1=O

InChI:

InChI=1/C16H20ClN3O2/c1-18-15(21)10-14(16(18)22)20-8-6-19(7-9-20)11-12-2-4-13(17)5-3-12/h2-5,14H,6-11H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3157 kcal/mol

Physical Properties
Molecular Weight: 321.808 g/mol	logS: -2.522	SlogP: 1.4813	Reactive groups: 0

Topological Properties
Globularity: 0.147282	Sterimol/B1: 2.69672	Sterimol/B2: 3.02274	Sterimol/B3: 4.79799
Sterimol/B4: 7.02859	Sterimol/L: 14.197

Surface and Volume Properties
Accessible surface: 543.912	Positive charged surface: 346.231	Negative charged surface: 197.682	Volume: 296.875
Hydrophobic surface: 463.56	Hydrophilic surface: 80.352

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00339736
ASINEX-ZINC04476075