MMsINC Database Search


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

MMsINC code: MMs01692969

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

O=C(Nc1ccc(cc1)C(CC)C)Cn1nnc2c1cccc2

InChI:

InChI=1/C18H20N4O/c1-3-13(2)14-8-10-15(11-9-14)19-18(23)12-22-17-7-5-4-6-16(17)20-21-22/h4-11,13H,3,12H2,1-2H3,(H,19,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4903 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -5.06668	SlogP: 3.8499	Reactive groups: 0

Topological Properties
Globularity: 0.0660628	Sterimol/B1: 2.32993	Sterimol/B2: 3.77707	Sterimol/B3: 3.95438
Sterimol/B4: 6.4756	Sterimol/L: 17.1296

Surface and Volume Properties
Accessible surface: 581.305	Positive charged surface: 343.949	Negative charged surface: 237.355	Volume: 306.875
Hydrophobic surface: 443.419	Hydrophilic surface: 137.886

Pharmacophoric Properties
Hydrogen bond donors: 1	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.