MMsINC Database Search


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

MMsINC code: MMs02187025

Type: Neutral
Formula: C₁₇H₂₁NO

SMILES:

OC(C(N(Cc1ccccc1)C)C)c1ccccc1

InChI:

InChI=1/C17H21NO/c1-14(17(19)16-11-7-4-8-12-16)18(2)13-15-9-5-3-6-10-15/h3-12,14,17,19H,13H2,1-2H3/t14-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.885 kcal/mol

Physical Properties
Molecular Weight: 255.361 g/mol	logS: -3.1489	SlogP: 3.6024	Reactive groups: 0

Topological Properties
Globularity: 0.217536	Sterimol/B1: 2.12985	Sterimol/B2: 2.76495	Sterimol/B3: 5.31787
Sterimol/B4: 7.01115	Sterimol/L: 12.3295

Surface and Volume Properties
Accessible surface: 483.918	Positive charged surface: 301.46	Negative charged surface: 182.457	Volume: 272.5
Hydrophobic surface: 425.317	Hydrophilic surface: 58.601

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02187026
MDPI-ZINC04293002