MMsINC Database Search


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MMsINC code: MMs00402413

Type: Neutral
Formula: C₁₇H₂₂N₄O₃

SMILES:

O(C)c1cc2ncc(NC(=O)N3CCN(CC3)CC)c(O)c2cc1

InChI:

InChI=1/C17H22N4O3/c1-3-20-6-8-21(9-7-20)17(23)19-15-11-18-14-10-12(24-2)4-5-13(14)16(15)22/h4-5,10-11H,3,6-9H2,1-2H3,(H,18,22)(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.256 kcal/mol

Physical Properties
Molecular Weight: 330.388 g/mol	logS: -1.97311	SlogP: 2.1184	Reactive groups: 0

Topological Properties
Globularity: 0.0253613	Sterimol/B1: 2.42049	Sterimol/B2: 2.82255	Sterimol/B3: 4.02521
Sterimol/B4: 5.52057	Sterimol/L: 20.0645

Surface and Volume Properties
Accessible surface: 594.884	Positive charged surface: 464.148	Negative charged surface: 124.77	Volume: 313
Hydrophobic surface: 466.224	Hydrophilic surface: 128.66

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

MMs00402414
ASINEX-ZINC04908211