MMsINC Database Search


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MMsINC code: MMs02748439

Type: Neutral
Formula: C₂₅H₃₀N₂O₃

SMILES:

Oc1c(cc(cc1C(C)(C)C)\C=C/1\NC(=O)N(Cc2ccccc2)C\1=O)C(C)(C)C

InChI:

InChI=1/C25H30N2O3/c1-24(2,3)18-12-17(13-19(21(18)28)25(4,5)6)14-20-22(29)27(23(30)26-20)15-16-10-8-7-9-11-16/h7-14,28H,15H2,1-6H3,(H,26,30)/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.148 kcal/mol

Physical Properties
Molecular Weight: 406.526 g/mol	logS: -7.19197	SlogP: 5.3465	Reactive groups: 0

Topological Properties
Globularity: 0.185394	Sterimol/B1: 2.53679	Sterimol/B2: 4.61553	Sterimol/B3: 5.64523
Sterimol/B4: 8.86659	Sterimol/L: 16.593

Surface and Volume Properties
Accessible surface: 671.574	Positive charged surface: 426.609	Negative charged surface: 244.965	Volume: 410.75
Hydrophobic surface: 477.417	Hydrophilic surface: 194.157

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.