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MMsINC code: MMs02670454

Type: Ionized
Formula: C₂₀H₂₆N₃O+

SMILES:

O=C(NCc1ccc(cc1)C)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C20H25N3O/c1-17-7-9-18(10-8-17)15-21-20(24)23-13-11-22(12-14-23)16-19-5-3-2-4-6-19/h2-10H,11-16H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7051 kcal/mol

Physical Properties
Molecular Weight: 324.448 g/mol	logS: -3.5304	SlogP: 2.13812	Reactive groups: 0

Topological Properties
Globularity: 0.0547527	Sterimol/B1: 2.80505	Sterimol/B2: 3.4252	Sterimol/B3: 3.64387
Sterimol/B4: 8.08297	Sterimol/L: 17.7618

Surface and Volume Properties
Accessible surface: 634.424	Positive charged surface: 443.897	Negative charged surface: 190.527	Volume: 344.875
Hydrophobic surface: 566.68	Hydrophilic surface: 67.744

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs02670453
PUBCHEM-ZINC00386875