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MMsINC code: MMs01137309

Type: Neutral
Formula: C₁₈H₂₃N₅O₂

SMILES:

O=C(N(CCC(=O)NCc1ncccc1)CCC)c1ncc(nc1)C

InChI:

InChI=1/C18H23N5O2/c1-3-9-23(18(25)16-13-20-14(2)11-21-16)10-7-17(24)22-12-15-6-4-5-8-19-15/h4-6,8,11,13H,3,7,9-10,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6155 kcal/mol

Physical Properties
Molecular Weight: 341.415 g/mol	logS: -0.6212	SlogP: 2.00512	Reactive groups: 0

Topological Properties
Globularity: 0.0619943	Sterimol/B1: 2.35353	Sterimol/B2: 3.23686	Sterimol/B3: 3.71259
Sterimol/B4: 10.5168	Sterimol/L: 16.8814

Surface and Volume Properties
Accessible surface: 632.432	Positive charged surface: 458.504	Negative charged surface: 173.927	Volume: 337.875
Hydrophobic surface: 505.62	Hydrophilic surface: 126.812

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: no related molecules available.