MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03353578

Type: Ionized
Formula: C₁₅H₁₈NO+

SMILES:

O(Cc1ccc(cc1)-c1ccc(cc1)C[NH3+])C

InChI:

InChI=1/C15H17NO/c1-17-11-13-4-8-15(9-5-13)14-6-2-12(10-16)3-7-14/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)=49.7017 kcal/mol

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

Topological Properties
Globularity: 0.0378155	Sterimol/B1: 2.36414	Sterimol/B2: 2.77197	Sterimol/B3: 3.82866
Sterimol/B4: 4.40455	Sterimol/L: 16.9143

Surface and Volume Properties
Accessible surface: 501.715	Positive charged surface: 368.125	Negative charged surface: 127.994	Volume: 248
Hydrophobic surface: 410.322	Hydrophilic surface: 91.393

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:

MMs03353577
PUBCHEM-ZINC05701620