MMsINC Database Search


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

MMsINC code: MMs03040647

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

OC(=O)C(N)Cc1cc(cc(c1)C)C(C)(C)C

InChI:

InChI=1/C14H21NO2/c1-9-5-10(8-12(15)13(16)17)7-11(6-9)14(2,3)4/h5-7,12H,8,15H2,1-4H3,(H,16,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1325 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -3.60061	SlogP: 2.24689	Reactive groups: 0

Topological Properties
Globularity: 0.111524	Sterimol/B1: 1.97767	Sterimol/B2: 3.22623	Sterimol/B3: 3.90383
Sterimol/B4: 7.89577	Sterimol/L: 13.7364

Surface and Volume Properties
Accessible surface: 481.23	Positive charged surface: 320.115	Negative charged surface: 161.115	Volume: 250
Hydrophobic surface: 295.062	Hydrophilic surface: 186.168

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.