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MMsINC code: MMs00783339

Type: Ionized
Formula: C₂₀H₂₅N₂O₂+

SMILES:

O(C)c1cc(ccc1)C[NH+]1CCN(CC1)C(=O)c1ccccc1C

InChI:

InChI=1/C20H24N2O2/c1-16-6-3-4-9-19(16)20(23)22-12-10-21(11-13-22)15-17-7-5-8-18(14-17)24-2/h3-9,14H,10-13,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4067 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -3.73956	SlogP: 1.81092	Reactive groups: 0

Topological Properties
Globularity: 0.134231	Sterimol/B1: 3.19427	Sterimol/B2: 3.76407	Sterimol/B3: 5.71979
Sterimol/B4: 5.99647	Sterimol/L: 16.1445

Surface and Volume Properties
Accessible surface: 604.691	Positive charged surface: 432.004	Negative charged surface: 172.687	Volume: 339.875
Hydrophobic surface: 549.251	Hydrophilic surface: 55.44

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00783338
CHEMBRIDGE-ZINC04749665