MMsINC Database Search


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

MMsINC code: MMs00991413

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1cc2c(N=C3N(CCCCC3)C2=O)cc1

InChI:

InChI=1/C21H21N3O3/c1-27-16-9-6-14(7-10-16)20(25)22-15-8-11-18-17(13-15)21(26)24-12-4-2-3-5-19(24)23-18/h6-11,13H,2-5,12H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2132 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -4.7419	SlogP: 4.0073	Reactive groups: 0

Topological Properties
Globularity: 0.0275388	Sterimol/B1: 2.48015	Sterimol/B2: 3.99646	Sterimol/B3: 4.11742
Sterimol/B4: 5.16036	Sterimol/L: 20.2112

Surface and Volume Properties
Accessible surface: 620.738	Positive charged surface: 417.781	Negative charged surface: 202.958	Volume: 343.875
Hydrophobic surface: 524.08	Hydrophilic surface: 96.658

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.