MMsINC Database Search


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MMsINC code: MMs01274843

Type: Ionized
Formula: C₁₅H₁₈NO+

SMILES:

Oc1ccccc1C[NH2+]C(C)c1ccccc1

InChI:

InChI=1/C15H17NO/c1-12(13-7-3-2-4-8-13)16-11-14-9-5-6-10-15(14)17/h2-10,12,16-17H,11H2,1H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26 kcal/mol

Physical Properties
Molecular Weight: 228.315 g/mol	logS: -2.83415	SlogP: 2.5787	Reactive groups: 0

Topological Properties
Globularity: 0.136063	Sterimol/B1: 1.969	Sterimol/B2: 2.56679	Sterimol/B3: 5.31864
Sterimol/B4: 5.70082	Sterimol/L: 14.2346

Surface and Volume Properties
Accessible surface: 481.836	Positive charged surface: 302.229	Negative charged surface: 179.607	Volume: 245.375
Hydrophobic surface: 421.018	Hydrophilic surface: 60.818

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs01274842
ENAMINE-ZINC02650148