MMsINC Database Search


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MMsINC code: MMs00402053

Type: Neutral
Formula: C₂₀H₂₅N₅

SMILES:

[nH]1nc(NCc2ccc(N3CCCCC3)cc2)c2c1nc(cc2C)C

InChI:

InChI=1/C20H25N5/c1-14-12-15(2)22-20-18(14)19(23-24-20)21-13-16-6-8-17(9-7-16)25-10-4-3-5-11-25/h6-9,12H,3-5,10-11,13H2,1-2H3,(H2,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.562 kcal/mol

Physical Properties
Molecular Weight: 335.455 g/mol	logS: -4.99101	SlogP: 4.44354	Reactive groups: 0

Topological Properties
Globularity: 0.0415525	Sterimol/B1: 2.49737	Sterimol/B2: 3.32099	Sterimol/B3: 4.08948
Sterimol/B4: 6.36461	Sterimol/L: 19.9522

Surface and Volume Properties
Accessible surface: 635.587	Positive charged surface: 454.044	Negative charged surface: 176.006	Volume: 341
Hydrophobic surface: 540.559	Hydrophilic surface: 95.028

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.