MMsINC Database Search


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MMsINC code: MMs03963349

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(C)c1ccc(cc1)CN1C(c2c(cccc2)C1=O)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C25H22N2O2/c1-26-16-22(19-7-5-6-10-23(19)26)24-20-8-3-4-9-21(20)25(28)27(24)15-17-11-13-18(29-2)14-12-17/h3-14,16,24H,15H2,1-2H3/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5742 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -5.31751	SlogP: 5.6534	Reactive groups: 0

Topological Properties
Globularity: 0.248487	Sterimol/B1: 2.37159	Sterimol/B2: 3.81899	Sterimol/B3: 7.6205
Sterimol/B4: 8.58033	Sterimol/L: 15.305

Surface and Volume Properties
Accessible surface: 654.318	Positive charged surface: 413.644	Negative charged surface: 237.596	Volume: 383.125
Hydrophobic surface: 602.786	Hydrophilic surface: 51.532

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.