MMsINC Database Search


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MMsINC code: MMs01175618

Type: Neutral
Formula: C₁₉H₂₄ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)C1CCCN(C1)C(=O)CCCCC

InChI:

InChI=1/C19H24ClN3O2/c1-2-3-4-7-17(24)23-12-5-6-15(13-23)19-21-18(22-25-19)14-8-10-16(20)11-9-14/h8-11,15H,2-7,12-13H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0467 kcal/mol

Physical Properties
Molecular Weight: 361.873 g/mol	logS: -6.20136	SlogP: 4.6763	Reactive groups: 0

Topological Properties
Globularity: 0.0343285	Sterimol/B1: 3.21181	Sterimol/B2: 3.23981	Sterimol/B3: 3.48913
Sterimol/B4: 6.5919	Sterimol/L: 22.1636

Surface and Volume Properties
Accessible surface: 666.268	Positive charged surface: 414.814	Negative charged surface: 251.454	Volume: 347.75
Hydrophobic surface: 565.208	Hydrophilic surface: 101.06

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.