MMsINC Database Search


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

MMsINC code: MMs03965322

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O(C)c1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C19H20N4O2/c1-25-15-5-6-16-14(12-15)13-17(21-16)19(24)23-10-8-22(9-11-23)18-4-2-3-7-20-18/h2-7,12-13,21H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.33 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -2.84193	SlogP: 2.5339	Reactive groups: 0

Topological Properties
Globularity: 0.043324	Sterimol/B1: 2.76444	Sterimol/B2: 3.57803	Sterimol/B3: 4.03794
Sterimol/B4: 6.61507	Sterimol/L: 19.0753

Surface and Volume Properties
Accessible surface: 597.761	Positive charged surface: 419.27	Negative charged surface: 172.406	Volume: 321.5
Hydrophobic surface: 516.623	Hydrophilic surface: 81.138

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.