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MMsINC code: MMs02405919

Type: Ionized
Formula: C₂₀H₂₆NO+

SMILES:

OC(C(C1[NH2+]CCCC1)c1ccccc1)(C)c1ccccc1

InChI:

InChI=1/C20H25NO/c1-20(22,17-12-6-3-7-13-17)19(16-10-4-2-5-11-16)18-14-8-9-15-21-18/h2-7,10-13,18-19,21-22H,8-9,14-15H2,1H3/p+1/t18-,19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2162 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -3.68374	SlogP: 3.1053	Reactive groups: 0

Topological Properties
Globularity: 0.212461	Sterimol/B1: 2.21758	Sterimol/B2: 3.47773	Sterimol/B3: 4.35428
Sterimol/B4: 9.32676	Sterimol/L: 14.4217

Surface and Volume Properties
Accessible surface: 541.152	Positive charged surface: 375.004	Negative charged surface: 166.148	Volume: 325.375
Hydrophobic surface: 494.766	Hydrophilic surface: 46.386

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02405918
NCID-ZINC04783478