MMsINC Database Search


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

MMsINC code: MMs00598664

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O=C(Nc1ccc(cc1)CC)c1ccccc1

InChI:

InChI=1/C15H15NO/c1-2-12-8-10-14(11-9-12)16-15(17)13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7502 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -4.34401	SlogP: 3.50127	Reactive groups: 0

Topological Properties
Globularity: 0.0272035	Sterimol/B1: 2.30739	Sterimol/B2: 3.71099	Sterimol/B3: 3.72483
Sterimol/B4: 3.78895	Sterimol/L: 16.3808

Surface and Volume Properties
Accessible surface: 473.53	Positive charged surface: 274.863	Negative charged surface: 198.667	Volume: 235.5
Hydrophobic surface: 410.223	Hydrophilic surface: 63.307

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules: no related molecules available.