MMsINC Database Search


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MMsINC code: MMs00256787

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O(CCCC(=O)NCCc1[nH]c2c(n1)cccc2)c1ccc(cc1)CC

InChI:

InChI=1/C21H25N3O2/c1-2-16-9-11-17(12-10-16)26-15-5-8-21(25)22-14-13-20-23-18-6-3-4-7-19(18)24-20/h3-4,6-7,9-12H,2,5,8,13-15H2,1H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.648 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -4.76155	SlogP: 3.64314	Reactive groups: 0

Topological Properties
Globularity: 0.0145479	Sterimol/B1: 2.21821	Sterimol/B2: 3.55557	Sterimol/B3: 4.08118
Sterimol/B4: 4.18317	Sterimol/L: 24.9262

Surface and Volume Properties
Accessible surface: 700.181	Positive charged surface: 476.526	Negative charged surface: 223.655	Volume: 360
Hydrophobic surface: 577.314	Hydrophilic surface: 122.867

Pharmacophoric Properties
Hydrogen bond donors: 3	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.