MMsINC Database Search


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MMsINC code: MMs02719352

Type: Neutral
Formula: C₂₅H₁₆N₂O₂

SMILES:

o1cccc1-c1nc([nH]c1-c1occc1)-c1c2c(c3c(c1)cccc3)cccc2

InChI:

InChI=1/C25H16N2O2/c1-2-8-17-16(7-1)15-20(19-10-4-3-9-18(17)19)25-26-23(21-11-5-13-28-21)24(27-25)22-12-6-14-29-22/h1-15H,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.322 kcal/mol

Physical Properties
Molecular Weight: 376.415 g/mol	logS: -10.3558	SlogP: 6.9031	Reactive groups: 0

Topological Properties
Globularity: 0.0131638	Sterimol/B1: 2.76635	Sterimol/B2: 2.88721	Sterimol/B3: 3.04273
Sterimol/B4: 8.55888	Sterimol/L: 16.6502

Surface and Volume Properties
Accessible surface: 636.883	Positive charged surface: 309.189	Negative charged surface: 305.553	Volume: 359.75
Hydrophobic surface: 607.726	Hydrophilic surface: 29.157

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.