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MMsINC code: MMs00728473

Type: Ionized
Formula: C₁₈H₂₂NO₂+

SMILES:

O(CC=C)c1ccc(cc1OC)C[NH2+]Cc1ccccc1

InChI:

InChI=1/C18H21NO2/c1-3-11-21-17-10-9-16(12-18(17)20-2)14-19-13-15-7-5-4-6-8-15/h3-10,12,19H,1,11,13-14H2,2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5382 kcal/mol

Physical Properties
Molecular Weight: 284.379 g/mol	logS: -3.46588	SlogP: 3.0564	Reactive groups: 0

Topological Properties
Globularity: 0.0841691	Sterimol/B1: 2.19493	Sterimol/B2: 3.71911	Sterimol/B3: 4.52491
Sterimol/B4: 7.79298	Sterimol/L: 18.2496

Surface and Volume Properties
Accessible surface: 602.279	Positive charged surface: 417.757	Negative charged surface: 184.522	Volume: 306.875
Hydrophobic surface: 503.246	Hydrophilic surface: 99.033

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:

MMs00728472
CHEMBRIDGE-ZINC02861503