MMsINC Database Search


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MMsINC code: MMs00770541

Type: Neutral
Formula: C₂₆H₂₁NO₃

SMILES:

O(C(=O)c1c2c(nc(-c3ccc(cc3)C)c1C)cccc2)CC(=O)c1ccccc1

InChI:

InChI=1/C26H21NO3/c1-17-12-14-20(15-13-17)25-18(2)24(21-10-6-7-11-22(21)27-25)26(29)30-16-23(28)19-8-4-3-5-9-19/h3-15H,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.642 kcal/mol

Physical Properties
Molecular Weight: 395.458 g/mol	logS: -7.48397	SlogP: 5.55834	Reactive groups: 0

Topological Properties
Globularity: 0.0531394	Sterimol/B1: 2.46631	Sterimol/B2: 3.80918	Sterimol/B3: 4.20218
Sterimol/B4: 10.8219	Sterimol/L: 19.8326

Surface and Volume Properties
Accessible surface: 699.658	Positive charged surface: 364.664	Negative charged surface: 325.966	Volume: 391.125
Hydrophobic surface: 615.138	Hydrophilic surface: 84.52

Pharmacophoric Properties
Hydrogen bond donors: 0	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.