MMsINC Database Search


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MMsINC code: MMs01081050

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

OC1(c2c(N(Cc3ccc(cc3C)C)C1=O)cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C25H22N2O2/c1-16-11-12-18(17(2)13-16)15-27-23-10-6-4-8-20(23)25(29,24(27)28)21-14-26-22-9-5-3-7-19(21)22/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)=108.541 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -6.17438	SlogP: 5.14534	Reactive groups: 0

Topological Properties
Globularity: 0.172868	Sterimol/B1: 3.13776	Sterimol/B2: 3.93005	Sterimol/B3: 5.93333
Sterimol/B4: 6.69624	Sterimol/L: 16.8382

Surface and Volume Properties
Accessible surface: 631.035	Positive charged surface: 355.714	Negative charged surface: 272.799	Volume: 376.375
Hydrophobic surface: 526.923	Hydrophilic surface: 104.112

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.