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MMsINC code: MMs02269502

Type: Neutral
Formula: C₂₂H₃₅NO

SMILES:

O(CCN1CCCCC1)C1(CC(CC(C1)C)(C)C)c1ccccc1

InChI:

InChI=1/C22H35NO/c1-19-16-21(2,3)18-22(17-19,20-10-6-4-7-11-20)24-15-14-23-12-8-5-9-13-23/h4,6-7,10-11,19H,5,8-9,12-18H2,1-3H3/t19-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.505 kcal/mol

Physical Properties
Molecular Weight: 329.528 g/mol	logS: -5.16992	SlogP: 5.5421	Reactive groups: 0

Topological Properties
Globularity: 0.249824	Sterimol/B1: 2.24695	Sterimol/B2: 2.95709	Sterimol/B3: 7.32417
Sterimol/B4: 7.88771	Sterimol/L: 14.5639

Surface and Volume Properties
Accessible surface: 575.353	Positive charged surface: 437.774	Negative charged surface: 137.578	Volume: 364.5
Hydrophobic surface: 536.495	Hydrophilic surface: 38.858

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02269503
NCID-ZINC01621636