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MMsINC code: MMs01832751

Type: Neutral
Formula: C₁₇H₂₅N₅O

SMILES:

O=C(Nc1cc2nc(n(c2cc1)C)CCN1CCN(CC1)C)C

InChI:

InChI=1/C17H25N5O/c1-13(23)18-14-4-5-16-15(12-14)19-17(21(16)3)6-7-22-10-8-20(2)9-11-22/h4-5,12H,6-11H2,1-3H3,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3514 kcal/mol

Physical Properties
Molecular Weight: 315.421 g/mol	logS: -1.71951	SlogP: 1.68077	Reactive groups: 0

Topological Properties
Globularity: 0.0377154	Sterimol/B1: 2.49809	Sterimol/B2: 3.16539	Sterimol/B3: 3.5057
Sterimol/B4: 7.5934	Sterimol/L: 18.9877

Surface and Volume Properties
Accessible surface: 604.506	Positive charged surface: 484.6	Negative charged surface: 119.905	Volume: 318.375
Hydrophobic surface: 524.475	Hydrophilic surface: 80.031

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

MMs01832752
IBS-ZINC02325207