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MMsINC code: MMs03190917

Type: Ionized
Formula: C₂₄H₃₀NO+

SMILES:

o1c(ccc1C)C(CC[NH+](Cc1ccccc1)CCc1ccccc1)C

InChI:

InChI=1/C24H29NO/c1-20(24-14-13-21(2)26-24)15-17-25(19-23-11-7-4-8-12-23)18-16-22-9-5-3-6-10-22/h3-14,20H,15-19H2,1-2H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8111 kcal/mol

Physical Properties
Molecular Weight: 348.51 g/mol	logS: -5.35918	SlogP: 4.67579	Reactive groups: 0

Topological Properties
Globularity: 0.0811189	Sterimol/B1: 2.39031	Sterimol/B2: 5.38219	Sterimol/B3: 5.9135
Sterimol/B4: 7.15729	Sterimol/L: 18.4763

Surface and Volume Properties
Accessible surface: 679.597	Positive charged surface: 427.091	Negative charged surface: 252.505	Volume: 389.5
Hydrophobic surface: 644.134	Hydrophilic surface: 35.463

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

MMs03190916
PUBCHEM-ZINC05031966