MMsINC Database Search


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MMsINC code: MMs01238296

Type: Neutral
Formula: C₂₀H₁₆N₂O₂

SMILES:

o1c2ncnc(c2c(c1-c1ccccc1)-c1ccc(OC)cc1)C

InChI:

InChI=1/C20H16N2O2/c1-13-17-18(14-8-10-16(23-2)11-9-14)19(15-6-4-3-5-7-15)24-20(17)22-12-21-13/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9661 kcal/mol

Physical Properties
Molecular Weight: 316.36 g/mol	logS: -7.6829	SlogP: 4.87382	Reactive groups: 0

Topological Properties
Globularity: 0.115479	Sterimol/B1: 2.86175	Sterimol/B2: 3.45016	Sterimol/B3: 3.66983
Sterimol/B4: 10.5613	Sterimol/L: 13.4209

Surface and Volume Properties
Accessible surface: 546.049	Positive charged surface: 366.671	Negative charged surface: 174.915	Volume: 309
Hydrophobic surface: 444.308	Hydrophilic surface: 101.741

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.