MMsINC Database Search


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

MMsINC code: MMs02304145

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

O(C(=O)c1ccc2c([nH]c-3c2CCc2c-3cccc2)c1C)CC

InChI:

InChI=1/C20H19NO2/c1-3-23-20(22)14-10-11-16-17-9-8-13-6-4-5-7-15(13)19(17)21-18(16)12(14)2/h4-7,10-11,21H,3,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1042 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -5.47172	SlogP: 4.41856	Reactive groups: 0

Topological Properties
Globularity: 0.0128632	Sterimol/B1: 2.88831	Sterimol/B2: 2.98057	Sterimol/B3: 3.61423
Sterimol/B4: 5.46187	Sterimol/L: 18.5672

Surface and Volume Properties
Accessible surface: 556.514	Positive charged surface: 359.998	Negative charged surface: 191.416	Volume: 304
Hydrophobic surface: 490.861	Hydrophilic surface: 65.653

Pharmacophoric Properties
Hydrogen bond donors: 1	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.