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MMsINC code: MMs01302324

Type: Ionized
Formula: C₂₀H₂₈NO₂+

SMILES:

O(CC(O)C[NH2+]C(C)c1ccccc1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C20H27NO2/c1-14-10-15(2)20(16(3)11-14)23-13-19(22)12-21-17(4)18-8-6-5-7-9-18/h5-11,17,19,21-22H,12-13H2,1-4H3/p+1/t17-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6492 kcal/mol

Physical Properties
Molecular Weight: 314.449 g/mol	logS: -3.86524	SlogP: 2.77166	Reactive groups: 0

Topological Properties
Globularity: 0.050892	Sterimol/B1: 2.94178	Sterimol/B2: 4.33272	Sterimol/B3: 4.45487
Sterimol/B4: 5.23202	Sterimol/L: 19.5723

Surface and Volume Properties
Accessible surface: 627.608	Positive charged surface: 415.999	Negative charged surface: 211.609	Volume: 343.25
Hydrophobic surface: 566.328	Hydrophilic surface: 61.28

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

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:

MMs01302323
ENAMINE-ZINC03194183