MMsINC Database Search


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

MMsINC code: MMs01005973

Type: Neutral
Formula: C₂₁H₂₁N₅O

SMILES:

O=C(Nc1ccccc1C)CCC=1C(=Nc2n(nc3ncccc23)C=1C)C

InChI:

InChI=1/C21H21N5O/c1-13-7-4-5-9-18(13)24-19(27)11-10-16-14(2)23-21-17-8-6-12-22-20(17)25-26(21)15(16)3/h4-9,12H,10-11H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.686 kcal/mol

Physical Properties
Molecular Weight: 359.433 g/mol	logS: -4.97269	SlogP: 4.49562	Reactive groups: 0

Topological Properties
Globularity: 0.053901	Sterimol/B1: 2.25717	Sterimol/B2: 2.54122	Sterimol/B3: 5.58843
Sterimol/B4: 6.60995	Sterimol/L: 20.0624

Surface and Volume Properties
Accessible surface: 630.965	Positive charged surface: 375.336	Negative charged surface: 249.875	Volume: 350.625
Hydrophobic surface: 537.916	Hydrophilic surface: 93.049

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.