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MMsINC code: MMs02846975

Type: Ionized
Formula: C₁₉H₂₄NO+

SMILES:

O(C)c1ccccc1CCC[NH2+]C\C=C\c1ccccc1

InChI:

InChI=1/C19H23NO/c1-21-19-14-6-5-12-18(19)13-8-16-20-15-7-11-17-9-3-2-4-10-17/h2-7,9-12,14,20H,8,13,15-16H2,1H3/p+1/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7763 kcal/mol

Physical Properties
Molecular Weight: 282.407 g/mol	logS: -3.68833	SlogP: 2.90457	Reactive groups: 0

Topological Properties
Globularity: 0.0704729	Sterimol/B1: 2.15809	Sterimol/B2: 2.78098	Sterimol/B3: 5.56184
Sterimol/B4: 6.5947	Sterimol/L: 18.7117

Surface and Volume Properties
Accessible surface: 621.939	Positive charged surface: 437.791	Negative charged surface: 184.149	Volume: 315.75
Hydrophobic surface: 575.338	Hydrophilic surface: 46.601

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02846974
PUBCHEM-ZINC02007227