MMsINC Database Search


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MMsINC code: MMs01004818

Type: Neutral
Formula: C₂₆H₂₁NO₄

SMILES:

O1CCOc2c1cc1c(N(C=C(C(=O)c3ccc(cc3)C)C1=O)Cc1ccccc1)c2

InChI:

InChI=1/C26H21NO4/c1-17-7-9-19(10-8-17)25(28)21-16-27(15-18-5-3-2-4-6-18)22-14-24-23(30-11-12-31-24)13-20(22)26(21)29/h2-10,13-14,16H,11-12,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.197 kcal/mol

Physical Properties
Molecular Weight: 411.457 g/mol	logS: -6.63887	SlogP: 5.00232	Reactive groups: 1

Topological Properties
Globularity: 0.0587289	Sterimol/B1: 2.98833	Sterimol/B2: 4.27868	Sterimol/B3: 5.98267
Sterimol/B4: 8.12209	Sterimol/L: 16.8251

Surface and Volume Properties
Accessible surface: 680.378	Positive charged surface: 409.344	Negative charged surface: 271.033	Volume: 390.875
Hydrophobic surface: 590.335	Hydrophilic surface: 90.043

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.