MMsINC Database Search


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MMsINC code: MMs03264830

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

Oc1c2ncccc2ccc1C(Nc1ccccc1C(OCC)=O)c1ccccc1

InChI:

InChI=1/C25H22N2O3/c1-2-30-25(29)19-12-6-7-13-21(19)27-22(17-9-4-3-5-10-17)20-15-14-18-11-8-16-26-23(18)24(20)28/h3-16,22,27-28H,2H2,1H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.654 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -5.65267	SlogP: 5.4141	Reactive groups: 0

Topological Properties
Globularity: 0.171698	Sterimol/B1: 2.42575	Sterimol/B2: 4.68458	Sterimol/B3: 4.85949
Sterimol/B4: 9.72719	Sterimol/L: 16.4935

Surface and Volume Properties
Accessible surface: 680.867	Positive charged surface: 428.851	Negative charged surface: 246.915	Volume: 388.375
Hydrophobic surface: 581.563	Hydrophilic surface: 99.304

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.