MMsINC Database Search


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

MMsINC code: MMs00276830

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(NCc1nc2c(n1CC(C)=C)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C20H21N3O/c1-14(2)13-23-18-10-5-4-9-17(18)22-19(23)12-21-20(24)16-8-6-7-15(3)11-16/h4-11H,1,12-13H2,2-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7695 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.43154	SlogP: 4.38362	Reactive groups: 0

Topological Properties
Globularity: 0.108823	Sterimol/B1: 3.93271	Sterimol/B2: 4.57096	Sterimol/B3: 4.68611
Sterimol/B4: 5.35537	Sterimol/L: 17.0398

Surface and Volume Properties
Accessible surface: 580.3	Positive charged surface: 335.213	Negative charged surface: 245.087	Volume: 328.25
Hydrophobic surface: 469.159	Hydrophilic surface: 111.141

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.