MMsINC Database Search


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MMsINC code: MMs00664530

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

OC1(c2c(N(Cc3ccc(cc3)C)C1=O)cccc2)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C25H22N2O2/c1-16-11-13-18(14-12-16)15-27-22-10-6-4-8-20(22)25(29,24(27)28)23-17(2)26-21-9-5-3-7-19(21)23/h3-14,26,29H,15H2,1-2H3/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.914 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -6.01385	SlogP: 5.14534	Reactive groups: 0

Topological Properties
Globularity: 0.127823	Sterimol/B1: 4.26808	Sterimol/B2: 4.32489	Sterimol/B3: 4.9855
Sterimol/B4: 6.56378	Sterimol/L: 17.0624

Surface and Volume Properties
Accessible surface: 631.069	Positive charged surface: 373.007	Negative charged surface: 255.567	Volume: 377.375
Hydrophobic surface: 549.065	Hydrophilic surface: 82.004

Pharmacophoric Properties
Hydrogen bond donors: 2	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.