MMsINC Database Search


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MMsINC code: MMs00851577

Type: Neutral
Formula: C₂₀H₂₅N₅

SMILES:

n1cnc2n(ncc2c1N(C)C1CCCCC1)-c1ccc(cc1C)C

InChI:

InChI=1/C20H25N5/c1-14-9-10-18(15(2)11-14)25-20-17(12-23-25)19(21-13-22-20)24(3)16-7-5-4-6-8-16/h9-13,16H,4-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.431 kcal/mol

Physical Properties
Molecular Weight: 335.455 g/mol	logS: -5.39703	SlogP: 4.20124	Reactive groups: 0

Topological Properties
Globularity: 0.0413626	Sterimol/B1: 3.32488	Sterimol/B2: 3.52896	Sterimol/B3: 3.68699
Sterimol/B4: 5.65455	Sterimol/L: 18.487

Surface and Volume Properties
Accessible surface: 600.115	Positive charged surface: 441.824	Negative charged surface: 154.577	Volume: 341.625
Hydrophobic surface: 547.279	Hydrophilic surface: 52.836

Pharmacophoric Properties
Hydrogen bond donors: 0	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.