MMsINC Database Search


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MMsINC code: MMs03742140

Type: Neutral
Formula: C₂₅H₃₃N₃O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1c2CCCCCCCCCCc2nc(N)c1C#N

InChI:

InChI=1/C25H33N3O3/c1-29-21-14-17(15-22(30-2)24(21)31-3)23-18-12-10-8-6-4-5-7-9-11-13-20(18)28-25(27)19(23)16-26/h14-15H,4-13H2,1-3H3,(H2,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=229.119 kcal/mol

Physical Properties
Molecular Weight: 423.557 g/mol	logS: -7.26746	SlogP: 5.44762	Reactive groups: 0

Topological Properties
Globularity: 0.180371	Sterimol/B1: 2.28237	Sterimol/B2: 5.00485	Sterimol/B3: 7.18035
Sterimol/B4: 7.29548	Sterimol/L: 16.2065

Surface and Volume Properties
Accessible surface: 680.219	Positive charged surface: 533.125	Negative charged surface: 145.505	Volume: 424.75
Hydrophobic surface: 527.207	Hydrophilic surface: 153.012

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.