MMsINC Database Search


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MMsINC code: MMs00669619

Type: Neutral
Formula: C₂₄H₂₃NO₂

SMILES:

O(CC(O)Cn1c2c(c3c1cccc3)cccc2)c1ccccc1CC=C

InChI:

InChI=1/C24H23NO2/c1-2-9-18-10-3-8-15-24(18)27-17-19(26)16-25-22-13-6-4-11-20(22)21-12-5-7-14-23(21)25/h2-8,10-15,19,26H,1,9,16-17H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9106 kcal/mol

Physical Properties
Molecular Weight: 357.453 g/mol	logS: -6.21581	SlogP: 5.22927	Reactive groups: 0

Topological Properties
Globularity: 0.12615	Sterimol/B1: 2.15671	Sterimol/B2: 3.03807	Sterimol/B3: 6.9231
Sterimol/B4: 8.16575	Sterimol/L: 16.5017

Surface and Volume Properties
Accessible surface: 652.403	Positive charged surface: 371.27	Negative charged surface: 269.853	Volume: 369.5
Hydrophobic surface: 574.644	Hydrophilic surface: 77.759

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.