MMsINC Database Search


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MMsINC code: MMs01017042

Type: Neutral
Formula: C₂₅H₂₅N₃O₃

SMILES:

O=C1N(N=C(C2=C1CCCC2)c1ccc(cc1)C)CC(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C25H25N3O3/c1-16-7-9-19(10-8-16)24-21-5-3-4-6-22(21)25(31)28(27-24)15-23(30)26-20-13-11-18(12-14-20)17(2)29/h7-14H,3-6,15H2,1-2H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.229 kcal/mol

Physical Properties
Molecular Weight: 415.493 g/mol	logS: -6.36264	SlogP: 4.25322	Reactive groups: 0

Topological Properties
Globularity: 0.105294	Sterimol/B1: 2.3658	Sterimol/B2: 4.24909	Sterimol/B3: 5.06757
Sterimol/B4: 10.9266	Sterimol/L: 17.9103

Surface and Volume Properties
Accessible surface: 713.193	Positive charged surface: 441.274	Negative charged surface: 271.919	Volume: 400.625
Hydrophobic surface: 589.614	Hydrophilic surface: 123.579

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.