MMsINC Database Search


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MMsINC code: MMs03051400

Type: Ionized
Formula: C₁₅H₁₈NO+

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C([NH3+])C

InChI:

InChI=1/C15H17NO/c1-12(16)14-8-5-9-15(10-14)17-11-13-6-3-2-4-7-13/h2-10,12H,11,16H2,1H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3129 kcal/mol

Physical Properties
Molecular Weight: 228.315 g/mol	logS: -3.1709	SlogP: 2.9304	Reactive groups: 0

Topological Properties
Globularity: 0.0809031	Sterimol/B1: 2.68831	Sterimol/B2: 2.71462	Sterimol/B3: 4.62508
Sterimol/B4: 5.67638	Sterimol/L: 15.1443

Surface and Volume Properties
Accessible surface: 498.926	Positive charged surface: 328.223	Negative charged surface: 170.703	Volume: 248.625
Hydrophobic surface: 409.123	Hydrophilic surface: 89.803

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs03051399
PUBCHEM-ZINC03705635