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MMsINC code: MMs02853364

Type: Ionized
Formula: C₂₀H₂₄NO+

SMILES:

Oc1cc2c(C3[NH+](CCCC3C2c2ccc(cc2)C)C)cc1

InChI:

InChI=1/C20H23NO/c1-13-5-7-14(8-6-13)19-17-4-3-11-21(2)20(17)16-10-9-15(22)12-18(16)19/h5-10,12,17,19-20,22H,3-4,11H2,1-2H3/p+1/t17-,19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7316 kcal/mol

Physical Properties
Molecular Weight: 294.418 g/mol	logS: -3.79895	SlogP: 2.90742	Reactive groups: 0

Topological Properties
Globularity: 0.106474	Sterimol/B1: 3.20011	Sterimol/B2: 3.75639	Sterimol/B3: 5.02261
Sterimol/B4: 7.06654	Sterimol/L: 14.3681

Surface and Volume Properties
Accessible surface: 537.838	Positive charged surface: 388.276	Negative charged surface: 149.562	Volume: 311.125
Hydrophobic surface: 458.07	Hydrophilic surface: 79.768

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02853363
PUBCHEM-ZINC02017631