MMsINC Database Search


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MMsINC code: MMs00542500

Type: Neutral
Formula: C₂₈H₂₃NO

SMILES:

O1C(c2c(NC1\C=C\c1ccccc1)cccc2)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C28H23NO/c1-4-12-22(13-5-1)20-21-27-29-26-19-11-10-18-25(26)28(30-27,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-21,27,29H/b21-20+/t27-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.596 kcal/mol

Physical Properties
Molecular Weight: 389.498 g/mol	logS: -7.13663	SlogP: 6.7716	Reactive groups: 0

Topological Properties
Globularity: 0.257246	Sterimol/B1: 3.80175	Sterimol/B2: 5.19402	Sterimol/B3: 6.38664
Sterimol/B4: 7.12636	Sterimol/L: 16.3668

Surface and Volume Properties
Accessible surface: 673.005	Positive charged surface: 372.429	Negative charged surface: 300.575	Volume: 398.625
Hydrophobic surface: 648.447	Hydrophilic surface: 24.558

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.