MMsINC Database Search


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MMsINC code: MMs02315082

Type: Neutral
Formula: C₂₈H₂₃NO₂

SMILES:

Oc1ccc2c(cccc2)c1CN(Cc1c2c(ccc1O)cccc2)c1ccccc1

InChI:

InChI=1/C28H23NO2/c30-27-16-14-20-8-4-6-12-23(20)25(27)18-29(22-10-2-1-3-11-22)19-26-24-13-7-5-9-21(24)15-17-28(26)31/h1-17,30-31H,18-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.472 kcal/mol

Physical Properties
Molecular Weight: 405.497 g/mol	logS: -7.87995	SlogP: 7.1438	Reactive groups: 0

Topological Properties
Globularity: 0.192694	Sterimol/B1: 2.56384	Sterimol/B2: 3.99805	Sterimol/B3: 4.24359
Sterimol/B4: 10.3022	Sterimol/L: 14.7814

Surface and Volume Properties
Accessible surface: 625.529	Positive charged surface: 344.557	Negative charged surface: 266.863	Volume: 403.125
Hydrophobic surface: 566.176	Hydrophilic surface: 59.353

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.