MMsINC Database Search


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

MMsINC code: MMs02613525

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O(C(OC)CNc1nc(nc(c1)-c1ncccc1)-c1ccccc1)C

InChI:

InChI=1/C19H20N4O2/c1-24-18(25-2)13-21-17-12-16(15-10-6-7-11-20-15)22-19(23-17)14-8-4-3-5-9-14/h3-12,18H,13H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4847 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -4.35297	SlogP: 3.2364	Reactive groups: 0

Topological Properties
Globularity: 0.0396023	Sterimol/B1: 2.45477	Sterimol/B2: 5.52565	Sterimol/B3: 6.65484
Sterimol/B4: 7.99461	Sterimol/L: 15.0801

Surface and Volume Properties
Accessible surface: 628.661	Positive charged surface: 444.952	Negative charged surface: 178.979	Volume: 333
Hydrophobic surface: 543.188	Hydrophilic surface: 85.473

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.