MMsINC Database Search


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MMsINC code: MMs02845945

Type: Ionized
Formula: C₂₄H₂₈NO+

SMILES:

OC(CC[NH+](CCc1ccccc1)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H27NO/c1-25(18-16-20-8-4-2-5-9-20)19-17-24(26)23-14-12-22(13-15-23)21-10-6-3-7-11-21/h2-15,24,26H,16-19H2,1H3/p+1/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4065 kcal/mol

Physical Properties
Molecular Weight: 346.494 g/mol	logS: -5.48692	SlogP: 3.62997	Reactive groups: 0

Topological Properties
Globularity: 0.0388212	Sterimol/B1: 2.3454	Sterimol/B2: 2.38571	Sterimol/B3: 5.26372
Sterimol/B4: 6.76281	Sterimol/L: 22.4236

Surface and Volume Properties
Accessible surface: 693.286	Positive charged surface: 451.09	Negative charged surface: 237.822	Volume: 381.125
Hydrophobic surface: 621.341	Hydrophilic surface: 71.945

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

MMs02845944
PUBCHEM-ZINC02005612