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MMsINC code: MMs01763574

Type: Ionized
Formula: C₂₃H₃₀NO₂+

SMILES:

O(CC(C)C)c1ccc(cc1)C(=O)C(C[NH+]1CCCC1)c1ccccc1

InChI:

InChI=1/C23H29NO2/c1-18(2)17-26-21-12-10-20(11-13-21)23(25)22(16-24-14-6-7-15-24)19-8-4-3-5-9-19/h3-5,8-13,18,22H,6-7,14-17H2,1-2H3/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.141 kcal/mol

Physical Properties
Molecular Weight: 352.498 g/mol	logS: -4.60073	SlogP: 3.3666	Reactive groups: 0

Topological Properties
Globularity: 0.079295	Sterimol/B1: 2.33679	Sterimol/B2: 4.21704	Sterimol/B3: 5.98003
Sterimol/B4: 6.11027	Sterimol/L: 19.2203

Surface and Volume Properties
Accessible surface: 668.196	Positive charged surface: 480.605	Negative charged surface: 187.591	Volume: 383
Hydrophobic surface: 584.498	Hydrophilic surface: 83.698

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01763573
IBS-ZINC01245233