MMsINC Database Search


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

MMsINC code: MMs01606812

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O(C)c1ccc(cc1)CNC(=O)C(OC(=O)c1nc2n(c1)C=CC(=C2)C)C

InChI:

InChI=1/C20H21N3O4/c1-13-8-9-23-12-17(22-18(23)10-13)20(25)27-14(2)19(24)21-11-15-4-6-16(26-3)7-5-15/h4-10,12,14H,11H2,1-3H3,(H,21,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3159 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -3.79883	SlogP: 2.9074	Reactive groups: 0

Topological Properties
Globularity: 0.03079	Sterimol/B1: 2.3571	Sterimol/B2: 3.68106	Sterimol/B3: 4.49882
Sterimol/B4: 6.1002	Sterimol/L: 23.1171

Surface and Volume Properties
Accessible surface: 678.583	Positive charged surface: 422.706	Negative charged surface: 255.877	Volume: 350.875
Hydrophobic surface: 530.024	Hydrophilic surface: 148.559

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.