MMsINC Database Search


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

MMsINC code: MMs01343578

Type: Neutral
Formula: C₁₆H₂₀N₄O₃

SMILES:

O1CCCC1CNC=1C(=O)NC(=O)N(Cc2ccccc2)C=1N

InChI:

InChI=1/C16H20N4O3/c17-14-13(18-9-12-7-4-8-23-12)15(21)19-16(22)20(14)10-11-5-2-1-3-6-11/h1-3,5-6,12,18H,4,7-10,17H2,(H,19,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8413 kcal/mol

Physical Properties
Molecular Weight: 316.361 g/mol	logS: -2.64859	SlogP: 0.9012	Reactive groups: 0

Topological Properties
Globularity: 0.0834385	Sterimol/B1: 2.39922	Sterimol/B2: 2.94822	Sterimol/B3: 5.00122
Sterimol/B4: 6.89348	Sterimol/L: 15.9253

Surface and Volume Properties
Accessible surface: 553.81	Positive charged surface: 385.954	Negative charged surface: 167.856	Volume: 295.5
Hydrophobic surface: 390.117	Hydrophilic surface: 163.693

Pharmacophoric Properties
Hydrogen bond donors: 3	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.