MMsINC Database Search


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

MMsINC code: MMs02877320

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

o1c(nnc1-c1ccc(cc1)C)-c1cc(NC(=O)CCCC)ccc1

InChI:

InChI=1/C20H21N3O2/c1-3-4-8-18(24)21-17-7-5-6-16(13-17)20-23-22-19(25-20)15-11-9-14(2)10-12-15/h5-7,9-13H,3-4,8H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5668 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -7.95315	SlogP: 4.84072	Reactive groups: 0

Topological Properties
Globularity: 0.00973691	Sterimol/B1: 2.17073	Sterimol/B2: 2.56485	Sterimol/B3: 3.33379
Sterimol/B4: 9.5029	Sterimol/L: 20.5684

Surface and Volume Properties
Accessible surface: 653.708	Positive charged surface: 403.274	Negative charged surface: 250.435	Volume: 333.5
Hydrophobic surface: 522.435	Hydrophilic surface: 131.273

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.