MMsINC Database Search


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MMsINC code: MMs00099610

Type: Ionized
Formula: C₁₅H₁₈NO+

SMILES:

O(C)c1cc(ccc1)C[NH2+]Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.283 kcal/mol

Physical Properties
Molecular Weight: 228.315 g/mol	logS: -2.91927	SlogP: 2.4916	Reactive groups: 0

Topological Properties
Globularity: 0.0941155	Sterimol/B1: 2.54366	Sterimol/B2: 3.21565	Sterimol/B3: 4.1691
Sterimol/B4: 6.12938	Sterimol/L: 15.1753

Surface and Volume Properties
Accessible surface: 501.778	Positive charged surface: 344.392	Negative charged surface: 157.386	Volume: 249.5
Hydrophobic surface: 463.929	Hydrophilic surface: 37.849

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

search links for this molecule:

Parent related molecule:

MMs00099609
ASINEX-ZINC00250782