MMsINC Database Search


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MMsINC code: MMs01145864

Type: Neutral
Formula: C₂₁H₂₆N₄O

SMILES:

O=C(NCC(C)C)c1n(nc(c1)-c1n(ccc1)C)-c1ccc(cc1C)C

InChI:

InChI=1/C21H26N4O/c1-14(2)13-22-21(26)20-12-17(19-7-6-10-24(19)5)23-25(20)18-9-8-15(3)11-16(18)4/h6-12,14H,13H2,1-5H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9481 kcal/mol

Physical Properties
Molecular Weight: 350.466 g/mol	logS: -3.90419	SlogP: 4.23964	Reactive groups: 0

Topological Properties
Globularity: 0.074618	Sterimol/B1: 2.40089	Sterimol/B2: 3.35313	Sterimol/B3: 4.87326
Sterimol/B4: 8.22419	Sterimol/L: 16.4313

Surface and Volume Properties
Accessible surface: 621.325	Positive charged surface: 398.707	Negative charged surface: 222.618	Volume: 362
Hydrophobic surface: 515.142	Hydrophilic surface: 106.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.