MMsINC Database Search


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MMsINC code: MMs03709077

Type: Neutral
Formula: C₂₈H₂₁NO₂

SMILES:

o1c(cnc1-c1ccc(cc1)\C=C/c1oc(cc1)-c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C28H21NO2/c1-20-7-12-23(13-8-20)26-18-17-25(30-26)16-11-21-9-14-24(15-10-21)28-29-19-27(31-28)22-5-3-2-4-6-22/h2-19H,1H3/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.968 kcal/mol

Physical Properties
Molecular Weight: 403.481 g/mol	logS: -10.1482	SlogP: 7.74742	Reactive groups: 0

Topological Properties
Globularity: 0.0592991	Sterimol/B1: 2.31048	Sterimol/B2: 3.30518	Sterimol/B3: 4.40262
Sterimol/B4: 11.054	Sterimol/L: 18.2894

Surface and Volume Properties
Accessible surface: 687.687	Positive charged surface: 390.883	Negative charged surface: 296.804	Volume: 406.25
Hydrophobic surface: 668.435	Hydrophilic surface: 19.252

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.