MMsINC Database Search


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MMsINC code: MMs02612674

Type: Neutral
Formula: C₂₂H₁₉N₅O

SMILES:

O=C(NCCc1ccccc1)c1ccc(-n2ncc(c2)-c2ncncc2)cc1

InChI:

InChI=1/C22H19N5O/c28-22(24-13-10-17-4-2-1-3-5-17)18-6-8-20(9-7-18)27-15-19(14-26-27)21-11-12-23-16-25-21/h1-9,11-12,14-16H,10,13H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4572 kcal/mol

Physical Properties
Molecular Weight: 369.428 g/mol	logS: -4.81233	SlogP: 3.30177	Reactive groups: 0

Topological Properties
Globularity: 0.0163618	Sterimol/B1: 3.61746	Sterimol/B2: 3.6175	Sterimol/B3: 4.78072
Sterimol/B4: 5.60225	Sterimol/L: 23.3182

Surface and Volume Properties
Accessible surface: 674.843	Positive charged surface: 407.493	Negative charged surface: 267.35	Volume: 363.625
Hydrophobic surface: 535.938	Hydrophilic surface: 138.905

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.