MMsINC Database Search


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MMsINC code: MMs02956045

Type: Ionized
Formula: C₁₇H₂₂NO₂+

SMILES:

O(C)c1ccccc1CC[NH2+]Cc1ccc(OC)cc1

InChI:

InChI=1/C17H21NO2/c1-19-16-9-7-14(8-10-16)13-18-12-11-15-5-3-4-6-17(15)20-2/h3-10,18H,11-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0999 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -3.03112	SlogP: 2.27627	Reactive groups: 0

Topological Properties
Globularity: 0.0301952	Sterimol/B1: 2.42022	Sterimol/B2: 4.05354	Sterimol/B3: 4.25668
Sterimol/B4: 5.43304	Sterimol/L: 18.6265

Surface and Volume Properties
Accessible surface: 574.321	Positive charged surface: 432.712	Negative charged surface: 141.608	Volume: 291.375
Hydrophobic surface: 533.63	Hydrophilic surface: 40.691

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:

MMs02956044
PUBCHEM-ZINC02898376