MMsINC Database Search


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MMsINC code: MMs00397980

Type: Neutral
Formula: C₂₂H₂₈ClN₃O

SMILES:

Clc1ccc(cc1)CCNCC(=O)Nc1ccc(N2CCCCCC2)cc1

InChI:

InChI=1/C22H28ClN3O/c23-19-7-5-18(6-8-19)13-14-24-17-22(27)25-20-9-11-21(12-10-20)26-15-3-1-2-4-16-26/h5-12,24H,1-4,13-17H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.711 kcal/mol

Physical Properties
Molecular Weight: 385.939 g/mol	logS: -4.8009	SlogP: 4.49117	Reactive groups: 0

Topological Properties
Globularity: 0.0337085	Sterimol/B1: 2.34353	Sterimol/B2: 3.38214	Sterimol/B3: 4.48326
Sterimol/B4: 5.304	Sterimol/L: 24.1012

Surface and Volume Properties
Accessible surface: 708.508	Positive charged surface: 461.945	Negative charged surface: 246.563	Volume: 387
Hydrophobic surface: 634.878	Hydrophilic surface: 73.63

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.