MMsINC Database Search


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MMsINC code: MMs03107858

Type: Neutral
Formula: C₂₂H₁₉N₅O

SMILES:

O=C(N(C)C)c1ccc(cc1)-c1nc(Nc2ccncc2)c2c(n1)cccc2

InChI:

InChI=1/C22H19N5O/c1-27(2)22(28)16-9-7-15(8-10-16)20-25-19-6-4-3-5-18(19)21(26-20)24-17-11-13-23-14-12-17/h3-14H,1-2H3,(H,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.855 kcal/mol

Physical Properties
Molecular Weight: 369.428 g/mol	logS: -5.53366	SlogP: 4.1372	Reactive groups: 0

Topological Properties
Globularity: 0.0198758	Sterimol/B1: 2.54616	Sterimol/B2: 3.18188	Sterimol/B3: 6.34383
Sterimol/B4: 7.17918	Sterimol/L: 16.654

Surface and Volume Properties
Accessible surface: 623.56	Positive charged surface: 414.813	Negative charged surface: 198.1	Volume: 355.125
Hydrophobic surface: 530.186	Hydrophilic surface: 93.374

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

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Ions/Tautomers related molecules: no related molecules available.