MMsINC Database Search


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MMsINC code: MMs01161764

Type: Neutral
Formula: C₂₂H₂₄ClN₃O

SMILES:

Clc1cc(-n2nc(cc2C(=O)NCCCCCC)-c2ccccc2)ccc1

InChI:

InChI=1/C22H24ClN3O/c1-2-3-4-8-14-24-22(27)21-16-20(17-10-6-5-7-11-17)25-26(21)19-13-9-12-18(23)15-19/h5-7,9-13,15-16H,2-4,8,14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.976 kcal/mol

Physical Properties
Molecular Weight: 381.907 g/mol	logS: -7.04195	SlogP: 5.5028	Reactive groups: 0

Topological Properties
Globularity: 0.0197707	Sterimol/B1: 2.88395	Sterimol/B2: 3.86774	Sterimol/B3: 5.66583
Sterimol/B4: 9.19403	Sterimol/L: 19.4835

Surface and Volume Properties
Accessible surface: 707.353	Positive charged surface: 413.119	Negative charged surface: 294.234	Volume: 381.125
Hydrophobic surface: 635.882	Hydrophilic surface: 71.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.