MMsINC Database Search


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MMsINC code: MMs01154570

Type: Neutral
Formula: C₁₉H₂₄ClN₃O₂

SMILES:

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

InChI:

InChI=1/C19H24ClN3O2/c1-2-3-4-11-17(24)23-12-6-5-10-16(23)19-21-18(22-25-19)14-8-7-9-15(20)13-14/h7-9,13,16H,2-6,10-12H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.504 kcal/mol

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

Topological Properties
Globularity: 0.076905	Sterimol/B1: 2.56292	Sterimol/B2: 3.56268	Sterimol/B3: 4.86848
Sterimol/B4: 10.9514	Sterimol/L: 16.1848

Surface and Volume Properties
Accessible surface: 647.574	Positive charged surface: 412.654	Negative charged surface: 234.921	Volume: 348.25
Hydrophobic surface: 574.15	Hydrophilic surface: 73.424

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.