MMsINC Database Search


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MMsINC code: MMs01161422

Type: Neutral
Formula: C₂₂H₂₈N₄O

SMILES:

O=C(NCCCCC)c1n(nc(c1)-c1n(ccc1)C)-c1cc(ccc1C)C

InChI:

InChI=1/C22H28N4O/c1-5-6-7-12-23-22(27)21-15-18(19-9-8-13-25(19)4)24-26(21)20-14-16(2)10-11-17(20)3/h8-11,13-15H,5-7,12H2,1-4H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4128 kcal/mol

Physical Properties
Molecular Weight: 364.493 g/mol	logS: -4.73286	SlogP: 4.77384	Reactive groups: 0

Topological Properties
Globularity: 0.0688294	Sterimol/B1: 3.12522	Sterimol/B2: 4.21049	Sterimol/B3: 4.93048
Sterimol/B4: 7.06002	Sterimol/L: 19.1606

Surface and Volume Properties
Accessible surface: 660.601	Positive charged surface: 429.908	Negative charged surface: 230.693	Volume: 381.875
Hydrophobic surface: 565.593	Hydrophilic surface: 95.008

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.