MMsINC Database Search


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MMsINC code: MMs01748730

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc12)cccc3)CCC)c1ccc(cc1)C

InChI:

InChI=1/C21H20N4O/c1-3-12-25-20-17(13-16-6-4-5-7-18(16)22-20)19(24-25)23-21(26)15-10-8-14(2)9-11-15/h4-11,13H,3,12H2,1-2H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5551 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -6.67136	SlogP: 4.82162	Reactive groups: 0

Topological Properties
Globularity: 0.0146818	Sterimol/B1: 2.2271	Sterimol/B2: 2.45698	Sterimol/B3: 3.24233
Sterimol/B4: 11.4117	Sterimol/L: 17.6008

Surface and Volume Properties
Accessible surface: 637.099	Positive charged surface: 385.117	Negative charged surface: 241.133	Volume: 341.875
Hydrophobic surface: 546.282	Hydrophilic surface: 90.817

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.