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MMsINC code: MMs03331938

Type: Ionized
Formula: C₂₁H₂₄NO₂+

SMILES:

O(C)c1cc2CC[NH+](C3Cc4c(-c(c23)c1O)cccc4)CC1CC1

InChI:

InChI=1/C21H23NO2/c1-24-18-11-15-8-9-22(12-13-6-7-13)17-10-14-4-2-3-5-16(14)20(19(15)17)21(18)23/h2-5,11,13,17,23H,6-10,12H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1395 kcal/mol

Physical Properties
Molecular Weight: 322.428 g/mol	logS: -4.3432	SlogP: 2.61144	Reactive groups: 0

Topological Properties
Globularity: 0.0511615	Sterimol/B1: 1.969	Sterimol/B2: 3.17992	Sterimol/B3: 3.21426
Sterimol/B4: 11.0685	Sterimol/L: 14.9323

Surface and Volume Properties
Accessible surface: 575.798	Positive charged surface: 414.699	Negative charged surface: 154.104	Volume: 330.875
Hydrophobic surface: 488.083	Hydrophilic surface: 87.715

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:

MMs03331937
PUBCHEM-ZINC05639752