MMsINC Database Search


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

MMsINC code: MMs02218481

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(NC(CC)C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C14H21NO/c1-5-11(4)15-14(16)13-8-6-12(7-9-13)10(2)3/h6-11H,5H2,1-4H3,(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4495 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -3.89156	SlogP: 3.3383	Reactive groups: 0

Topological Properties
Globularity: 0.081741	Sterimol/B1: 2.41183	Sterimol/B2: 2.49369	Sterimol/B3: 4.2665
Sterimol/B4: 5.8289	Sterimol/L: 14.2637

Surface and Volume Properties
Accessible surface: 484.086	Positive charged surface: 321.221	Negative charged surface: 162.865	Volume: 245.125
Hydrophobic surface: 369.355	Hydrophilic surface: 114.731

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.