MMsINC Database Search


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MMsINC code: MMs01904627

Type: Neutral
Formula: C₁₉H₂₂ClN₃O

SMILES:

Clc1ccc(cc1)CN1CCN(\N=C(/C)\c2ccc(O)cc2)CC1

InChI:

InChI=1/C19H22ClN3O/c1-15(17-4-8-19(24)9-5-17)21-23-12-10-22(11-13-23)14-16-2-6-18(20)7-3-16/h2-9,24H,10-14H2,1H3/b21-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.332 kcal/mol

Physical Properties
Molecular Weight: 343.858 g/mol	logS: -3.75176	SlogP: 3.8538	Reactive groups: 0

Topological Properties
Globularity: 0.153534	Sterimol/B1: 3.03202	Sterimol/B2: 3.07996	Sterimol/B3: 5.00412
Sterimol/B4: 7.66297	Sterimol/L: 14.9701

Surface and Volume Properties
Accessible surface: 598.955	Positive charged surface: 367.847	Negative charged surface: 231.108	Volume: 333.875
Hydrophobic surface: 528.235	Hydrophilic surface: 70.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01904628
IBS-ZINC04887851