MMsINC Database Search


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

MMsINC code: MMs02329887

Type: Neutral
Formula: C₁₇H₂₁NO

SMILES:

O(CCN(C)C)c1ccc(cc1)Cc1ccccc1

InChI:

InChI=1/C17H21NO/c1-18(2)12-13-19-17-10-8-16(9-11-17)14-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1756 kcal/mol

Physical Properties
Molecular Weight: 255.361 g/mol	logS: -3.44953	SlogP: 3.21777	Reactive groups: 0

Topological Properties
Globularity: 0.0731614	Sterimol/B1: 2.83761	Sterimol/B2: 3.2223	Sterimol/B3: 4.57754
Sterimol/B4: 4.8212	Sterimol/L: 16.4168

Surface and Volume Properties
Accessible surface: 542.784	Positive charged surface: 395.654	Negative charged surface: 147.129	Volume: 280.5
Hydrophobic surface: 536.577	Hydrophilic surface: 6.207

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02329888
NCID-ZINC01700048