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MMsINC code: MMs01884556

Type: Neutral
Formula: C₁₇H₂₇N₇O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCC(C)C)N1CCN(CC1)CC(=O)N)C

InChI:

InChI=1/C17H27N7O3/c1-11(2)4-5-24-13-14(21(3)17(27)20-15(13)26)19-16(24)23-8-6-22(7-9-23)10-12(18)25/h11H,4-10H2,1-3H3,(H2,18,25)(H,20,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7173 kcal/mol

Physical Properties
Molecular Weight: 377.449 g/mol	logS: -3.20818	SlogP: 0.1025	Reactive groups: 0

Topological Properties
Globularity: 0.101543	Sterimol/B1: 3.01279	Sterimol/B2: 3.2349	Sterimol/B3: 4.19746
Sterimol/B4: 10.8086	Sterimol/L: 16.1539

Surface and Volume Properties
Accessible surface: 636.522	Positive charged surface: 499.006	Negative charged surface: 137.516	Volume: 355.5
Hydrophobic surface: 358.476	Hydrophilic surface: 278.046

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01884557
IBS-ZINC04316454