MMsINC Database Search


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MMsINC code: MMs00351981

Type: Ionized
Formula: C₂₁H₂₈NO+

SMILES:

OC1(C)C(C)C([NH+](C)C(C1C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H27NO/c1-15-19(17-11-7-5-8-12-17)22(4)20(16(2)21(15,3)23)18-13-9-6-10-14-18/h5-16,19-20,23H,1-4H3/p+1/t15-,16-,19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9308 kcal/mol

Physical Properties
Molecular Weight: 310.461 g/mol	logS: -4.08043	SlogP: 3.2115	Reactive groups: 0

Topological Properties
Globularity: 0.222222	Sterimol/B1: 2.94692	Sterimol/B2: 3.25433	Sterimol/B3: 4.79661
Sterimol/B4: 7.16707	Sterimol/L: 14.1817

Surface and Volume Properties
Accessible surface: 553.892	Positive charged surface: 372.383	Negative charged surface: 181.509	Volume: 341
Hydrophobic surface: 467.498	Hydrophilic surface: 86.394

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs00351980
ASINEX-ZINC04555396