MMsINC Database Search


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MMsINC code: MMs00871772

Type: Neutral
Formula: C₂₂H₂₅ClN₂O

SMILES:

Clc1ccc(OCc2nc3c(n2CCC2CCCCC2)cccc3)cc1

InChI:

InChI=1/C22H25ClN2O/c23-18-10-12-19(13-11-18)26-16-22-24-20-8-4-5-9-21(20)25(22)15-14-17-6-2-1-3-7-17/h4-5,8-13,17H,1-3,6-7,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1115 kcal/mol

Physical Properties
Molecular Weight: 368.908 g/mol	logS: -7.08602	SlogP: 6.7719	Reactive groups: 0

Topological Properties
Globularity: 0.112296	Sterimol/B1: 2.54123	Sterimol/B2: 3.51053	Sterimol/B3: 3.86665
Sterimol/B4: 11.5362	Sterimol/L: 15.7386

Surface and Volume Properties
Accessible surface: 669.285	Positive charged surface: 391.77	Negative charged surface: 277.515	Volume: 367.125
Hydrophobic surface: 632.502	Hydrophilic surface: 36.783

Pharmacophoric Properties
Hydrogen bond donors: 0	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.