MMsINC Database Search


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

MMsINC code: MMs01161151

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O=C(N(CCC(=O)NCc1ccccc1)CC)c1ncc(nc1)C

InChI:

InChI=1/C18H22N4O2/c1-3-22(18(24)16-13-19-14(2)11-20-16)10-9-17(23)21-12-15-7-5-4-6-8-15/h4-8,11,13H,3,9-10,12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9943 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -1.52465	SlogP: 2.22002	Reactive groups: 0

Topological Properties
Globularity: 0.0498812	Sterimol/B1: 2.17113	Sterimol/B2: 3.71666	Sterimol/B3: 3.85532
Sterimol/B4: 6.89658	Sterimol/L: 19.4829

Surface and Volume Properties
Accessible surface: 615.691	Positive charged surface: 426.592	Negative charged surface: 189.1	Volume: 325.25
Hydrophobic surface: 499.239	Hydrophilic surface: 116.452

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.