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MMsINC code: MMs03027048

Type: Ionized
Formula: C₂₁H₂₄NO₂+

SMILES:

O(C)c1ccc2c(C=Cc3c(cccc3)C2O)c1C[NH+]1CCCC1

InChI:

InChI=1/C21H23NO2/c1-24-20-11-10-18-17(19(20)14-22-12-4-5-13-22)9-8-15-6-2-3-7-16(15)21(18)23/h2-3,6-11,21,23H,4-5,12-14H2,1H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2592 kcal/mol

Physical Properties
Molecular Weight: 322.428 g/mol	logS: -3.9754	SlogP: 2.8013	Reactive groups: 0

Topological Properties
Globularity: 0.104392	Sterimol/B1: 1.99974	Sterimol/B2: 2.3644	Sterimol/B3: 5.57786
Sterimol/B4: 8.22547	Sterimol/L: 15.5204

Surface and Volume Properties
Accessible surface: 579.448	Positive charged surface: 425.036	Negative charged surface: 154.413	Volume: 334
Hydrophobic surface: 516.6	Hydrophilic surface: 62.848

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03027047
PUBCHEM-ZINC03629900