MMsINC Database Search


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MMsINC code: MMs01240662

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

o1cccc1C(Nc1nc(cc(n1)C)C)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C20H18N4O2/c1-12-11-13(2)23-20(22-12)24-18(16-6-4-10-26-16)15-8-7-14-5-3-9-21-17(14)19(15)25/h3-11,18,25H,1-2H3,(H,22,23,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9077 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -4.82668	SlogP: 4.23724	Reactive groups: 0

Topological Properties
Globularity: 0.154454	Sterimol/B1: 2.52072	Sterimol/B2: 4.7604	Sterimol/B3: 6.57801
Sterimol/B4: 7.45303	Sterimol/L: 16.1928

Surface and Volume Properties
Accessible surface: 610.009	Positive charged surface: 377.586	Negative charged surface: 227.03	Volume: 330.25
Hydrophobic surface: 519.354	Hydrophilic surface: 90.655

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.