MMsINC Database Search


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

MMsINC code: MMs01964284

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(NCCc1[nH]c(nc1)-c1ccc(cc1)C)Cc1ccccc1

InChI:

InChI=1/C20H21N3O/c1-15-7-9-17(10-8-15)20-22-14-18(23-20)11-12-21-19(24)13-16-5-3-2-4-6-16/h2-10,14H,11-13H2,1H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5115 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -5.33857	SlogP: 3.28646	Reactive groups: 0

Topological Properties
Globularity: 0.0412047	Sterimol/B1: 3.08596	Sterimol/B2: 3.54187	Sterimol/B3: 3.75755
Sterimol/B4: 6.4609	Sterimol/L: 20.5061

Surface and Volume Properties
Accessible surface: 635.206	Positive charged surface: 419.408	Negative charged surface: 215.799	Volume: 329.375
Hydrophobic surface: 561.854	Hydrophilic surface: 73.352

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.