MMsINC Database Search


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

MMsINC code: MMs00707485

Type: Neutral
Formula: C₂₀H₂₃N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1cc2ncn(c2cc1)C(C)C

InChI:

InChI=1/C20H23N3O4/c1-12(2)23-11-21-15-10-14(6-7-16(15)23)22-20(24)13-8-17(25-3)19(27-5)18(9-13)26-4/h6-12H,1-5H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.759 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -4.47414	SlogP: 3.9908	Reactive groups: 0

Topological Properties
Globularity: 0.0267718	Sterimol/B1: 2.3223	Sterimol/B2: 4.29339	Sterimol/B3: 5.19786
Sterimol/B4: 6.56452	Sterimol/L: 19.6009

Surface and Volume Properties
Accessible surface: 658.891	Positive charged surface: 491.398	Negative charged surface: 167.494	Volume: 357.25
Hydrophobic surface: 533.679	Hydrophilic surface: 125.212

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.