MMsINC Database Search


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

MMsINC code: MMs00610519

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

o1c2c(nc1-c1cc(C)c(cc1)C)cccc2

InChI:

InChI=1/C15H13NO/c1-10-7-8-12(9-11(10)2)15-16-13-5-3-4-6-14(13)17-15/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0379 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -5.64839	SlogP: 4.11164	Reactive groups: 0

Topological Properties
Globularity: 0.00736853	Sterimol/B1: 2.10251	Sterimol/B2: 2.5121	Sterimol/B3: 3.46662
Sterimol/B4: 4.91049	Sterimol/L: 14.6624

Surface and Volume Properties
Accessible surface: 461.894	Positive charged surface: 262.034	Negative charged surface: 199.86	Volume: 228.125
Hydrophobic surface: 422.236	Hydrophilic surface: 39.658

Pharmacophoric Properties
Hydrogen bond donors: 0	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.