MMsINC Database Search


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

MMsINC code: MMs02748677

Type: Neutral
Formula: C₂₀H₁₉N₅O₂

SMILES:

O(C)c1cc2c(ncc(-c3nnnn3-c3ccc(cc3)C)c2C)cc1OC

InChI:

InChI=1/C20H19N5O2/c1-12-5-7-14(8-6-12)25-20(22-23-24-25)16-11-21-17-10-19(27-4)18(26-3)9-15(17)13(16)2/h5-11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.981 kcal/mol

Physical Properties
Molecular Weight: 361.405 g/mol	logS: -5.37613	SlogP: 3.51154	Reactive groups: 0

Topological Properties
Globularity: 0.0878343	Sterimol/B1: 2.45143	Sterimol/B2: 3.1229	Sterimol/B3: 4.81894
Sterimol/B4: 8.64687	Sterimol/L: 15.6066

Surface and Volume Properties
Accessible surface: 607.843	Positive charged surface: 382.599	Negative charged surface: 188.908	Volume: 343
Hydrophobic surface: 534.497	Hydrophilic surface: 73.346

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.