MMsINC Database Search


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

MMsINC code: MMs00620575

Type: Neutral
Formula: C₁₇H₂₁NO

SMILES:

O=C(N(C(C)C)C(C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H21NO/c1-12(2)18(13(3)4)17(19)16-10-9-14-7-5-6-8-15(14)11-16/h5-13H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=256.957 kcal/mol

Physical Properties
Molecular Weight: 255.361 g/mol	logS: -4.61174	SlogP: 4.0988	Reactive groups: 0

Topological Properties
Globularity: 0.104471	Sterimol/B1: 2.08238	Sterimol/B2: 3.59682	Sterimol/B3: 4.91354
Sterimol/B4: 5.71175	Sterimol/L: 14.4637

Surface and Volume Properties
Accessible surface: 481.528	Positive charged surface: 278.592	Negative charged surface: 192.633	Volume: 266.75
Hydrophobic surface: 386.08	Hydrophilic surface: 95.448

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.