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MMsINC code: MMs01725236

Type: Ionized
Formula: C₂₄H₃₁N₂O₂+

SMILES:

O1CC[NH+](CC1)CCC1CN(CC)C(=O)C1(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.358 kcal/mol

Physical Properties
Molecular Weight: 379.524 g/mol	logS: -3.92264	SlogP: 1.7562	Reactive groups: 0

Topological Properties
Globularity: 0.2395	Sterimol/B1: 2.47025	Sterimol/B2: 3.3268	Sterimol/B3: 6.81533
Sterimol/B4: 10.2456	Sterimol/L: 16.1129

Surface and Volume Properties
Accessible surface: 652.873	Positive charged surface: 474.528	Negative charged surface: 178.345	Volume: 398.75
Hydrophobic surface: 582.951	Hydrophilic surface: 69.922

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:

MMs01725235
FDA-ZINC00607836