MMsINC Database Search


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MMsINC code: MMs02824245

Type: Neutral
Formula: C₂₂H₂₃N

SMILES:

n1ccc(cc1)C(CCc1ccccc1)CCc1ccccc1

InChI:

InChI=1/C22H23N/c1-3-7-19(8-4-1)11-13-21(22-15-17-23-18-16-22)14-12-20-9-5-2-6-10-20/h1-10,15-18,21H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0403 kcal/mol

Physical Properties
Molecular Weight: 301.433 g/mol	logS: -5.66586	SlogP: 5.43074	Reactive groups: 0

Topological Properties
Globularity: 0.110145	Sterimol/B1: 2.88197	Sterimol/B2: 2.97814	Sterimol/B3: 4.81383
Sterimol/B4: 7.9128	Sterimol/L: 16.698

Surface and Volume Properties
Accessible surface: 594.215	Positive charged surface: 380.668	Negative charged surface: 213.547	Volume: 330.875
Hydrophobic surface: 578.875	Hydrophilic surface: 15.34

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.