MMsINC Database Search


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

MMsINC code: MMs03255878

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C(N\C(=C/c1cccnc1)\C(=O)N1CCCCC1)c1ccccc1

InChI:

InChI=1/C20H21N3O2/c24-19(17-9-3-1-4-10-17)22-18(14-16-8-7-11-21-15-16)20(25)23-12-5-2-6-13-23/h1,3-4,7-11,14-15H,2,5-6,12-13H2,(H,22,24)/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.451 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -3.43287	SlogP: 2.865	Reactive groups: 0

Topological Properties
Globularity: 0.11924	Sterimol/B1: 3.97276	Sterimol/B2: 4.02198	Sterimol/B3: 4.19791
Sterimol/B4: 6.44316	Sterimol/L: 16.3145

Surface and Volume Properties
Accessible surface: 575.035	Positive charged surface: 386.365	Negative charged surface: 188.67	Volume: 329.375
Hydrophobic surface: 523.03	Hydrophilic surface: 52.005

Pharmacophoric Properties
Hydrogen bond donors: 1	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.