MMsINC Database Search


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MMsINC code: MMs03353605

Type: Ionized
Formula: C₁₅H₁₈NO+

SMILES:

O(Cc1ccc(cc1)-c1ccccc1C[NH3+])C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9968 kcal/mol

Physical Properties
Molecular Weight: 228.315 g/mol	logS: -3.56799	SlogP: 2.7747	Reactive groups: 0

Topological Properties
Globularity: 0.0844142	Sterimol/B1: 3.28006	Sterimol/B2: 3.93013	Sterimol/B3: 3.94712
Sterimol/B4: 4.86738	Sterimol/L: 14.9907

Surface and Volume Properties
Accessible surface: 479.788	Positive charged surface: 359.383	Negative charged surface: 119.548	Volume: 248
Hydrophobic surface: 402.046	Hydrophilic surface: 77.742

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:

MMs03353604
PUBCHEM-ZINC05701681