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MMsINC code: MMs01926543

Type: Neutral
Formula: C₁₇H₂₁N₅O₂

SMILES:

O(C)c1cc2[nH]c3c(ncnc3N3CCN(CC3)CCO)c2cc1

InChI:

InChI=1/C17H21N5O2/c1-24-12-2-3-13-14(10-12)20-16-15(13)18-11-19-17(16)22-6-4-21(5-7-22)8-9-23/h2-3,10-11,20,23H,4-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.129 kcal/mol

Physical Properties
Molecular Weight: 327.388 g/mol	logS: -2.52636	SlogP: 1.234	Reactive groups: 0

Topological Properties
Globularity: 0.0360194	Sterimol/B1: 2.38622	Sterimol/B2: 3.38826	Sterimol/B3: 3.89048
Sterimol/B4: 8.07899	Sterimol/L: 17.1309

Surface and Volume Properties
Accessible surface: 578.883	Positive charged surface: 461.802	Negative charged surface: 111.104	Volume: 309.375
Hydrophobic surface: 429.764	Hydrophilic surface: 149.119

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

MMs01926544
IBS-ZINC05164074