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MMsINC code: MMs02387642

Type: Ionized
Formula: C₂₂H₂₈NO+

SMILES:

O(C(c1ccc(cc1)C)c1ccccc1)C1CC2[NH+](C(C1)CC2)C

InChI:

InChI=1/C22H27NO/c1-16-8-10-18(11-9-16)22(17-6-4-3-5-7-17)24-21-14-19-12-13-20(15-21)23(19)2/h3-11,19-22H,12-15H2,1-2H3/p+1/t19-,20+,21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2248 kcal/mol

Physical Properties
Molecular Weight: 322.472 g/mol	logS: -4.72116	SlogP: 3.40462	Reactive groups: 0

Topological Properties
Globularity: 0.125946	Sterimol/B1: 2.4339	Sterimol/B2: 3.74389	Sterimol/B3: 3.93425
Sterimol/B4: 9.46629	Sterimol/L: 15.7755

Surface and Volume Properties
Accessible surface: 615.168	Positive charged surface: 434.091	Negative charged surface: 181.077	Volume: 350.75
Hydrophobic surface: 582.235	Hydrophilic surface: 32.933

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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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Parent related molecule:

MMs02387641
NCID-ZINC04429665