MMsINC Database Search


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MMsINC code: MMs01132996

Type: Neutral
Formula: C₁₇H₂₁N₅O₂

SMILES:

O=C(N(CCC(=O)NCc1ncccc1)CC)c1ncc(nc1)C

InChI:

InChI=1/C17H21N5O2/c1-3-22(17(24)15-12-19-13(2)10-20-15)9-7-16(23)21-11-14-6-4-5-8-18-14/h4-6,8,10,12H,3,7,9,11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5637 kcal/mol

Physical Properties
Molecular Weight: 327.388 g/mol	logS: -0.41943	SlogP: 1.61502	Reactive groups: 0

Topological Properties
Globularity: 0.0505373	Sterimol/B1: 2.19543	Sterimol/B2: 3.81981	Sterimol/B3: 3.9331
Sterimol/B4: 6.70587	Sterimol/L: 19.4483

Surface and Volume Properties
Accessible surface: 614.895	Positive charged surface: 445.374	Negative charged surface: 169.521	Volume: 320.125
Hydrophobic surface: 481.982	Hydrophilic surface: 132.913

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