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MMsINC code: MMs03021458

Type: Ionized
Formula: C₂₄H₃₄NO₂+

SMILES:

O(C(C(C[NH+](CC)CC)C)C)C(=O)C(C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H33NO2/c1-6-25(7-2)18-19(3)20(4)27-23(26)24(5,21-14-10-8-11-15-21)22-16-12-9-13-17-22/h8-17,19-20H,6-7,18H2,1-5H3/p+1/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2706 kcal/mol

Physical Properties
Molecular Weight: 368.541 g/mol	logS: -4.93098	SlogP: 3.4851	Reactive groups: 0

Topological Properties
Globularity: 0.0884333	Sterimol/B1: 3.27143	Sterimol/B2: 4.86533	Sterimol/B3: 5.7568
Sterimol/B4: 6.18489	Sterimol/L: 17.6741

Surface and Volume Properties
Accessible surface: 678.924	Positive charged surface: 446.207	Negative charged surface: 232.717	Volume: 413.375
Hydrophobic surface: 567.104	Hydrophilic surface: 111.82

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs03021457
PUBCHEM-ZINC03609594