MMsINC Database Search


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

MMsINC code: MMs00596197

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O=C(N1CC(N(CC1C)C(=O)c1ccncc1)C)c1ccncc1

InChI:

InChI=1/C18H20N4O2/c1-13-11-22(18(24)16-5-9-20-10-6-16)14(2)12-21(13)17(23)15-3-7-19-8-4-15/h3-10,13-14H,11-12H2,1-2H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.018 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -1.54648	SlogP: 1.8518	Reactive groups: 0

Topological Properties
Globularity: 0.103059	Sterimol/B1: 2.26437	Sterimol/B2: 3.33981	Sterimol/B3: 5.29261
Sterimol/B4: 5.75087	Sterimol/L: 16.033

Surface and Volume Properties
Accessible surface: 544.087	Positive charged surface: 395.204	Negative charged surface: 148.883	Volume: 309.5
Hydrophobic surface: 428.025	Hydrophilic surface: 116.062

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.