MMsINC Database Search


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MMsINC code: MMs01184481

Type: Neutral
Formula: C₂₂H₃₂N₄O

SMILES:

O=C(N(CC1CC1)Cc1nccn1Cc1c(cc(cc1C)C)C)NCCC

InChI:

InChI=1/C22H32N4O/c1-5-8-24-22(27)26(13-19-6-7-19)15-21-23-9-10-25(21)14-20-17(3)11-16(2)12-18(20)4/h9-12,19H,5-8,13-15H2,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8312 kcal/mol

Physical Properties
Molecular Weight: 368.525 g/mol	logS: -3.94364	SlogP: 4.72106	Reactive groups: 0

Topological Properties
Globularity: 0.105797	Sterimol/B1: 2.13195	Sterimol/B2: 4.22994	Sterimol/B3: 4.54832
Sterimol/B4: 10.286	Sterimol/L: 17.2162

Surface and Volume Properties
Accessible surface: 677.764	Positive charged surface: 489.451	Negative charged surface: 188.313	Volume: 396.625
Hydrophobic surface: 566.678	Hydrophilic surface: 111.086

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.