MMsINC Database Search


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

MMsINC code: MMs01873657

Type: Neutral
Formula: C₁₆H₂₁NO

SMILES:

O1CC2C(C(C1c1cccnc1)C(=CC2C)C)C

InChI:

InChI=1/C16H21NO/c1-10-7-11(2)15-12(3)14(10)9-18-16(15)13-5-4-6-17-8-13/h4-8,10,12,14-16H,9H2,1-3H3/t10-,12-,14+,15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.46 kcal/mol

Physical Properties
Molecular Weight: 243.35 g/mol	logS: -2.32378	SlogP: 3.7129	Reactive groups: 0

Topological Properties
Globularity: 0.261962	Sterimol/B1: 2.49174	Sterimol/B2: 4.08084	Sterimol/B3: 4.14065
Sterimol/B4: 6.53151	Sterimol/L: 12.4736

Surface and Volume Properties
Accessible surface: 442.461	Positive charged surface: 325.328	Negative charged surface: 117.133	Volume: 253.5
Hydrophobic surface: 375.207	Hydrophilic surface: 67.254

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.