MMsINC Database Search


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

MMsINC code: MMs00493286

Type: Neutral
Formula: C₁₇H₂₇NO

SMILES:

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

InChI:

InChI=1/C17H27NO/c1-12(2)10-15-6-8-16(9-7-15)14(5)17(19)18-11-13(3)4/h6-9,12-14H,10-11H2,1-5H3,(H,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3215 kcal/mol

Physical Properties
Molecular Weight: 261.409 g/mol	logS: -4.54458	SlogP: 3.76077	Reactive groups: 0

Topological Properties
Globularity: 0.0536649	Sterimol/B1: 2.48322	Sterimol/B2: 2.91546	Sterimol/B3: 4.1905
Sterimol/B4: 6.864	Sterimol/L: 17.1237

Surface and Volume Properties
Accessible surface: 558.211	Positive charged surface: 390.16	Negative charged surface: 168.05	Volume: 295.625
Hydrophobic surface: 428.725	Hydrophilic surface: 129.486

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.