MMsINC Database Search


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

MMsINC code: MMs01752241

Type: Neutral
Formula: C₁₈H₂₀N₄O₃

SMILES:

O1CCN(n2cc3N(C)C(=O)N(C)C(=O)c3c2-c2ccccc2)CC1

InChI:

InChI=1/C18H20N4O3/c1-19-14-12-22(21-8-10-25-11-9-21)16(13-6-4-3-5-7-13)15(14)17(23)20(2)18(19)24/h3-7,12H,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8156 kcal/mol

Physical Properties
Molecular Weight: 340.383 g/mol	logS: -2.52268	SlogP: 1.7651	Reactive groups: 0

Topological Properties
Globularity: 0.104423	Sterimol/B1: 1.969	Sterimol/B2: 3.48766	Sterimol/B3: 3.7499
Sterimol/B4: 10.0216	Sterimol/L: 13.4547

Surface and Volume Properties
Accessible surface: 559.818	Positive charged surface: 423.926	Negative charged surface: 135.891	Volume: 318.125
Hydrophobic surface: 477.143	Hydrophilic surface: 82.675

Pharmacophoric Properties
Hydrogen bond donors: 0	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.