MMsINC Database Search


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MMsINC code: MMs00257609

Type: Neutral
Formula: C₁₅H₂₄N₆O₄

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCOC)N1CCN(CC1)CCO)C

InChI:

InChI=1/C15H24N6O4/c1-18-12-11(13(23)17-15(18)24)21(8-10-25-2)14(16-12)20-5-3-19(4-6-20)7-9-22/h22H,3-10H2,1-2H3,(H,17,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7752 kcal/mol

Physical Properties
Molecular Weight: 352.395 g/mol	logS: -1.3103	SlogP: -0.7902	Reactive groups: 0

Topological Properties
Globularity: 0.102441	Sterimol/B1: 2.21682	Sterimol/B2: 2.5696	Sterimol/B3: 4.69388
Sterimol/B4: 11.4325	Sterimol/L: 15.5222

Surface and Volume Properties
Accessible surface: 606.063	Positive charged surface: 515.574	Negative charged surface: 90.4888	Volume: 325.25
Hydrophobic surface: 406.195	Hydrophilic surface: 199.868

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs00257610
ASINEX-ZINC01793038