MMsINC Database Search


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

MMsINC code: MMs01145696

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O=C(N(CCC(=O)Nc1ccc(cc1)C)CCC)c1nccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.492 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -1.94291	SlogP: 2.66602	Reactive groups: 0

Topological Properties
Globularity: 0.0545	Sterimol/B1: 2.23507	Sterimol/B2: 3.06545	Sterimol/B3: 3.76559
Sterimol/B4: 9.75664	Sterimol/L: 16.7459

Surface and Volume Properties
Accessible surface: 603.597	Positive charged surface: 430.176	Negative charged surface: 173.421	Volume: 325.75
Hydrophobic surface: 491.965	Hydrophilic surface: 111.632

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.