MMsINC Database Search


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

MMsINC code: MMs00777450

Type: Neutral
Formula: C₂₀H₂₁NO

SMILES:

O(C)c1ccc2c(cccc2)c1CNC(C)c1ccccc1

InChI:

InChI=1/C20H21NO/c1-15(16-8-4-3-5-9-16)21-14-19-18-11-7-6-10-17(18)12-13-20(19)22-2/h3-13,15,21H,14H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0592 kcal/mol

Physical Properties
Molecular Weight: 291.394 g/mol	logS: -5.14875	SlogP: 5.0611	Reactive groups: 0

Topological Properties
Globularity: 0.131454	Sterimol/B1: 2.30362	Sterimol/B2: 3.19696	Sterimol/B3: 5.8279
Sterimol/B4: 8.32618	Sterimol/L: 14.7964

Surface and Volume Properties
Accessible surface: 568.013	Positive charged surface: 353.132	Negative charged surface: 202.681	Volume: 308.875
Hydrophobic surface: 536.185	Hydrophilic surface: 31.828

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00777451
CHEMBRIDGE-ZINC04695081