MMsINC Database Search


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

MMsINC code: MMs02641392

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

o1c2c(nc1N1CC(CCC1)C(=O)NCc1ncccc1)cccc2

InChI:

InChI=1/C19H20N4O2/c24-18(21-12-15-7-3-4-10-20-15)14-6-5-11-23(13-14)19-22-16-8-1-2-9-17(16)25-19/h1-4,7-10,14H,5-6,11-13H2,(H,21,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0845 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -3.68815	SlogP: 3.022	Reactive groups: 0

Topological Properties
Globularity: 0.0499537	Sterimol/B1: 3.1552	Sterimol/B2: 3.19246	Sterimol/B3: 3.64653
Sterimol/B4: 8.9701	Sterimol/L: 16.3525

Surface and Volume Properties
Accessible surface: 619.113	Positive charged surface: 420.564	Negative charged surface: 198.549	Volume: 322.875
Hydrophobic surface: 515.543	Hydrophilic surface: 103.57

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.