MMsINC Database Search


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MMsINC code: MMs00660067

Type: Neutral
Formula: C₂₅H₂₅NO₃

SMILES:

Oc1c(cc(NC(=O)c2ccc(cc2)C(=O)c2c(cc(cc2C)C)C)cc1C)C

InChI:

InChI=1/C25H25NO3/c1-14-10-15(2)22(16(3)11-14)24(28)19-6-8-20(9-7-19)25(29)26-21-12-17(4)23(27)18(5)13-21/h6-13,27H,1-5H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.069 kcal/mol

Physical Properties
Molecular Weight: 387.479 g/mol	logS: -6.80843	SlogP: 5.4176	Reactive groups: 0

Topological Properties
Globularity: 0.0628011	Sterimol/B1: 2.86537	Sterimol/B2: 2.92853	Sterimol/B3: 5.87249
Sterimol/B4: 7.33217	Sterimol/L: 19.4936

Surface and Volume Properties
Accessible surface: 689.075	Positive charged surface: 413.68	Negative charged surface: 275.394	Volume: 389.375
Hydrophobic surface: 593.197	Hydrophilic surface: 95.878

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.