MMsINC Database Search


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MMsINC code: MMs01022301

Type: Neutral
Formula: C₂₀H₂₂N₄O₃

SMILES:

O=C1N(CCC1)CCCNC(=O)CN1c2c(-n3c(ccc3)C1=O)cccc2

InChI:

InChI=1/C20H22N4O3/c25-18(21-10-5-12-22-11-4-9-19(22)26)14-24-16-7-2-1-6-15(16)23-13-3-8-17(23)20(24)27/h1-3,6-8,13H,4-5,9-12,14H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4828 kcal/mol

Physical Properties
Molecular Weight: 366.421 g/mol	logS: -2.59084	SlogP: 1.5662	Reactive groups: 0

Topological Properties
Globularity: 0.0321874	Sterimol/B1: 2.53171	Sterimol/B2: 3.05738	Sterimol/B3: 3.87286
Sterimol/B4: 8.36848	Sterimol/L: 19.0815

Surface and Volume Properties
Accessible surface: 647.35	Positive charged surface: 403.661	Negative charged surface: 243.689	Volume: 349.125
Hydrophobic surface: 501.8	Hydrophilic surface: 145.55

Pharmacophoric Properties
Hydrogen bond donors: 1	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.