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MMsINC code: MMs03468986

Type: Ionized
Formula: C₂₁H₃₂NO₂+

SMILES:

O(C)c1c2c(cccc2)c(cc1)C(O)C[NH+](CCCC)CCCC

InChI:

InChI=1/C21H31NO2/c1-4-6-14-22(15-7-5-2)16-20(23)18-12-13-21(24-3)19-11-9-8-10-17(18)19/h8-13,20,23H,4-7,14-16H2,1-3H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7934 kcal/mol

Physical Properties
Molecular Weight: 330.492 g/mol	logS: -5.04606	SlogP: 3.4624	Reactive groups: 0

Topological Properties
Globularity: 0.0537584	Sterimol/B1: 2.37074	Sterimol/B2: 2.56685	Sterimol/B3: 4.65424
Sterimol/B4: 9.49951	Sterimol/L: 16.9518

Surface and Volume Properties
Accessible surface: 659.32	Positive charged surface: 492.559	Negative charged surface: 157.071	Volume: 367
Hydrophobic surface: 569.22	Hydrophilic surface: 90.1

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:

MMs03468985
PUBCHEM-ZINC05973437