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MMsINC code: MMs03041144

Type: Ionized
Formula: C₂₁H₂₈NO₂+

SMILES:

O(CC)c1cc(ccc1O)C[NH+]1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C21H27NO2/c1-2-24-21-15-19(8-9-20(21)23)16-22-12-10-18(11-13-22)14-17-6-4-3-5-7-17/h3-9,15,18,23H,2,10-14,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1525 kcal/mol

Physical Properties
Molecular Weight: 326.46 g/mol	logS: -4.01911	SlogP: 3.09487	Reactive groups: 0

Topological Properties
Globularity: 0.145148	Sterimol/B1: 2.24643	Sterimol/B2: 3.9566	Sterimol/B3: 5.57275
Sterimol/B4: 7.06639	Sterimol/L: 17.6782

Surface and Volume Properties
Accessible surface: 633.091	Positive charged surface: 455.38	Negative charged surface: 177.712	Volume: 350.375
Hydrophobic surface: 549.834	Hydrophilic surface: 83.257

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03041143
PUBCHEM-ZINC03684161