MMsINC Database Search


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

MMsINC code: MMs01061892

Type: Neutral
Formula: C₁₈H₂₁N₅O

SMILES:

O=C(NCc1ccc(cc1)C)CCC=1C(=Nn2c(nnc2)C=1C)C

InChI:

InChI=1/C18H21N5O/c1-12-4-6-15(7-5-12)10-19-17(24)9-8-16-13(2)18-21-20-11-23(18)22-14(16)3/h4-7,11H,8-10H2,1-3H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3705 kcal/mol

Physical Properties
Molecular Weight: 323.4 g/mol	logS: -3.0876	SlogP: 2.96062	Reactive groups: 0

Topological Properties
Globularity: 0.0765299	Sterimol/B1: 2.4666	Sterimol/B2: 4.41037	Sterimol/B3: 5.15971
Sterimol/B4: 5.87774	Sterimol/L: 18.6334

Surface and Volume Properties
Accessible surface: 610.264	Positive charged surface: 374.399	Negative charged surface: 235.864	Volume: 320.875
Hydrophobic surface: 488.686	Hydrophilic surface: 121.578

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.