MMsINC Database Search


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MMsINC code: MMs03025930

Type: Neutral
Formula: C₂₀H₂₁N₅O

SMILES:

O=C(Nc1cc2c(nc(N3CCCCC3)cc2C)cc1)c1nccnc1

InChI:

InChI=1/C20H21N5O/c1-14-11-19(25-9-3-2-4-10-25)24-17-6-5-15(12-16(14)17)23-20(26)18-13-21-7-8-22-18/h5-8,11-13H,2-4,9-10H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.691 kcal/mol

Physical Properties
Molecular Weight: 347.422 g/mol	logS: -3.04679	SlogP: 3.57582	Reactive groups: 0

Topological Properties
Globularity: 0.0212699	Sterimol/B1: 2.21747	Sterimol/B2: 3.12903	Sterimol/B3: 3.17935
Sterimol/B4: 7.39561	Sterimol/L: 20.2248

Surface and Volume Properties
Accessible surface: 613.048	Positive charged surface: 462.604	Negative charged surface: 145.773	Volume: 335.375
Hydrophobic surface: 512.47	Hydrophilic surface: 100.578

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.