MMsINC Database Search


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MMsINC code: MMs01163564

Type: Neutral
Formula: C₁₉H₂₄ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)C1N(CCCC1)C(=O)CCCCC

InChI:

InChI=1/C19H24ClN3O2/c1-2-3-4-8-17(24)23-13-6-5-7-16(23)19-21-18(22-25-19)14-9-11-15(20)12-10-14/h9-12,16H,2-8,13H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2747 kcal/mol

Physical Properties
Molecular Weight: 361.873 g/mol	logS: -6.4671	SlogP: 5.1194	Reactive groups: 0

Topological Properties
Globularity: 0.0784936	Sterimol/B1: 2.54299	Sterimol/B2: 3.63405	Sterimol/B3: 3.89755
Sterimol/B4: 11.3066	Sterimol/L: 16.8855

Surface and Volume Properties
Accessible surface: 645.289	Positive charged surface: 412.282	Negative charged surface: 233.007	Volume: 344.375
Hydrophobic surface: 573.251	Hydrophilic surface: 72.038

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.