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MMsINC code: MMs03102175

Type: Ionized
Formula: C₂₄H₂₈NO₂+

SMILES:

O(C(=O)C1c2c(CCc3c1cccc3)cccc2)C1CC2[NH+](C(C1)CC2)C

InChI:

InChI=1/C24H27NO2/c1-25-18-12-13-19(25)15-20(14-18)27-24(26)23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-9,18-20,23H,10-15H2,1H3/p+1/t18-,19+,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3505 kcal/mol

Physical Properties
Molecular Weight: 362.493 g/mol	logS: -5.2946	SlogP: 2.66834	Reactive groups: 0

Topological Properties
Globularity: 0.168808	Sterimol/B1: 3.42866	Sterimol/B2: 4.43431	Sterimol/B3: 5.06743
Sterimol/B4: 6.28092	Sterimol/L: 16.1563

Surface and Volume Properties
Accessible surface: 590.325	Positive charged surface: 427.325	Negative charged surface: 162.999	Volume: 374.875
Hydrophobic surface: 535.352	Hydrophilic surface: 54.973

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

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Parent related molecule:

MMs03102174
PUBCHEM-ZINC04215491