MMsINC Database Search


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MMsINC code: MMs00971187

Type: Neutral
Formula: C₂₆H₂₁NO₄

SMILES:

O1c2c(OC1)cc1N(C=C(C(=O)c3cc(C)c(cc3)C)C(=O)c1c2)Cc1ccccc1

InChI:

InChI=1/C26H21NO4/c1-16-8-9-19(10-17(16)2)25(28)21-14-27(13-18-6-4-3-5-7-18)22-12-24-23(30-15-31-24)11-20(22)26(21)29/h3-12,14H,13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.921 kcal/mol

Physical Properties
Molecular Weight: 411.457 g/mol	logS: -6.81829	SlogP: 5.26824	Reactive groups: 1

Topological Properties
Globularity: 0.0561647	Sterimol/B1: 2.80528	Sterimol/B2: 4.40888	Sterimol/B3: 5.80647
Sterimol/B4: 7.55668	Sterimol/L: 16.9554

Surface and Volume Properties
Accessible surface: 678.209	Positive charged surface: 392.394	Negative charged surface: 285.815	Volume: 390.875
Hydrophobic surface: 552.738	Hydrophilic surface: 125.471

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

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Ions/Tautomers related molecules: no related molecules available.