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MMsINC code: MMs00735057

Type: Ionized
Formula: C₂₁H₂₈NO₂+

SMILES:

O(c1ccc(cc1OCC)C[NH2+]Cc1ccccc1)C1CCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6309 kcal/mol

Physical Properties
Molecular Weight: 326.46 g/mol	logS: -4.25278	SlogP: 4.2031	Reactive groups: 0

Topological Properties
Globularity: 0.0906869	Sterimol/B1: 2.46011	Sterimol/B2: 3.36754	Sterimol/B3: 5.26221
Sterimol/B4: 9.75823	Sterimol/L: 17.6613

Surface and Volume Properties
Accessible surface: 674.858	Positive charged surface: 492.039	Negative charged surface: 182.819	Volume: 353.375
Hydrophobic surface: 617.617	Hydrophilic surface: 57.241

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00735056
CHEMBRIDGE-ZINC02884177