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MMsINC code: MMs01069130

Type: Ionized
Formula: C₂₀H₂₆N₃O₂+

SMILES:

o1nc(c2CC(CCc12)C)C(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C20H25N3O2/c1-15-7-8-18-17(13-15)19(21-25-18)20(24)23-11-9-22(10-12-23)14-16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.132 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -3.61856	SlogP: 1.60664	Reactive groups: 0

Topological Properties
Globularity: 0.0634357	Sterimol/B1: 2.41714	Sterimol/B2: 3.95298	Sterimol/B3: 5.1168
Sterimol/B4: 5.20704	Sterimol/L: 18.152

Surface and Volume Properties
Accessible surface: 620.607	Positive charged surface: 449.543	Negative charged surface: 171.064	Volume: 347.25
Hydrophobic surface: 532.236	Hydrophilic surface: 88.371

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:

MMs01069129
CHEMDIV-ZINC07000118