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MMsINC code: MMs01832418

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O=C(N1CCN(CC1)CCNC(=O)c1ncccc1)c1cccnc1

InChI:

InChI=1/C18H21N5O2/c24-17(16-5-1-2-7-20-16)21-8-9-22-10-12-23(13-11-22)18(25)15-4-3-6-19-14-15/h1-7,14H,8-13H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.571 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -1.04886	SlogP: 0.6644	Reactive groups: 0

Topological Properties
Globularity: 0.0431606	Sterimol/B1: 3.26291	Sterimol/B2: 3.6781	Sterimol/B3: 3.68763
Sterimol/B4: 6.23922	Sterimol/L: 19.2337

Surface and Volume Properties
Accessible surface: 613.181	Positive charged surface: 447.43	Negative charged surface: 165.751	Volume: 326.25
Hydrophobic surface: 496.88	Hydrophilic surface: 116.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01832419
IBS-ZINC02324153