MMsINC Database Search


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

MMsINC code: MMs03302009

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C(Nc1ccc(cc1)/C(=N\NC(=O)c1ccc(cc1)C)/C)C1CC1

InChI:

InChI=1/C20H21N3O2/c1-13-3-5-17(6-4-13)20(25)23-22-14(2)15-9-11-18(12-10-15)21-19(24)16-7-8-16/h3-6,9-12,16H,7-8H2,1-2H3,(H,21,24)(H,23,25)/b22-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.886 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.82918	SlogP: 3.49752	Reactive groups: 0

Topological Properties
Globularity: 0.0279323	Sterimol/B1: 2.10719	Sterimol/B2: 2.7385	Sterimol/B3: 3.48834
Sterimol/B4: 10.4981	Sterimol/L: 17.4723

Surface and Volume Properties
Accessible surface: 634.422	Positive charged surface: 372.669	Negative charged surface: 261.752	Volume: 337.5
Hydrophobic surface: 490.478	Hydrophilic surface: 143.944

Pharmacophoric Properties
Hydrogen bond donors: 2	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.