MMsINC Database Search


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MMsINC code: MMs01176434

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O1c2c(OCC1C(=O)N(Cc1n(c3c(c1)cccc3)C)c1ccccc1)cccc2

InChI:

InChI=1/C25H22N2O3/c1-26-20(15-18-9-5-6-12-21(18)26)16-27(19-10-3-2-4-11-19)25(28)24-17-29-22-13-7-8-14-23(22)30-24/h2-15,24H,16-17H2,1H3/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.477 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -5.62965	SlogP: 5.1771	Reactive groups: 0

Topological Properties
Globularity: 0.107109	Sterimol/B1: 4.368	Sterimol/B2: 4.4306	Sterimol/B3: 4.70066
Sterimol/B4: 7.16598	Sterimol/L: 17.3779

Surface and Volume Properties
Accessible surface: 648.708	Positive charged surface: 394.356	Negative charged surface: 248.672	Volume: 388.875
Hydrophobic surface: 599.455	Hydrophilic surface: 49.253

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.