MMsINC Database Search


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MMsINC code: MMs01135105

Type: Neutral
Formula: C₁₉H₂₂ClN₃O₂

SMILES:

Clc1cc(ccc1)-c1nc(on1)C1N(CCCC1)C(=O)C1CCCC1

InChI:

InChI=1/C19H22ClN3O2/c20-15-9-5-8-14(12-15)17-21-18(25-22-17)16-10-3-4-11-23(16)19(24)13-6-1-2-7-13/h5,8-9,12-13,16H,1-4,6-7,10-11H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4228 kcal/mol

Physical Properties
Molecular Weight: 359.857 g/mol	logS: -6.05161	SlogP: 4.7293	Reactive groups: 0

Topological Properties
Globularity: 0.105214	Sterimol/B1: 2.77046	Sterimol/B2: 5.35605	Sterimol/B3: 6.03893
Sterimol/B4: 6.63986	Sterimol/L: 14.9887

Surface and Volume Properties
Accessible surface: 608.101	Positive charged surface: 375.358	Negative charged surface: 232.742	Volume: 334.125
Hydrophobic surface: 561.688	Hydrophilic surface: 46.413

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.