MMsINC Database Search


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

MMsINC code: MMs00843161

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O=C1N(N=C(CC1)c1ccc(cc1)C)CC(=O)NCc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6585 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -3.18491	SlogP: 2.29932	Reactive groups: 0

Topological Properties
Globularity: 0.0243066	Sterimol/B1: 2.38381	Sterimol/B2: 3.00869	Sterimol/B3: 3.4308
Sterimol/B4: 8.69519	Sterimol/L: 19.2668

Surface and Volume Properties
Accessible surface: 630.801	Positive charged surface: 407.692	Negative charged surface: 223.11	Volume: 328.25
Hydrophobic surface: 520.423	Hydrophilic surface: 110.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.