MMsINC Database Search


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MMsINC code: MMs00561872

Type: Neutral
Formula: C₂₈H₂₁NO₂

SMILES:

O1c2c(cccc2)C(c2c1cccc2)CC(=O)NC1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C28H21NO2/c30-27(29-28-22-13-3-1-9-18(22)19-10-2-4-14-23(19)28)17-24-20-11-5-7-15-25(20)31-26-16-8-6-12-21(24)26/h1-16,24,28H,17H2,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.73 kcal/mol

Physical Properties
Molecular Weight: 403.481 g/mol	logS: -7.98249	SlogP: 6.296	Reactive groups: 0

Topological Properties
Globularity: 0.135027	Sterimol/B1: 3.82196	Sterimol/B2: 4.1348	Sterimol/B3: 4.91329
Sterimol/B4: 8.10775	Sterimol/L: 13.7305

Surface and Volume Properties
Accessible surface: 661.156	Positive charged surface: 368.574	Negative charged surface: 281.992	Volume: 395.625
Hydrophobic surface: 645.882	Hydrophilic surface: 15.274

Pharmacophoric Properties
Hydrogen bond donors: 1	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.