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MMsINC code: MMs01623630

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O=C(Nc1ccc(cc1)C1n2c(nc3c2cccc3)-c2c(N1)cccc2)C

InChI:

InChI=1/C22H18N4O/c1-14(27)23-16-12-10-15(11-13-16)21-24-18-7-3-2-6-17(18)22-25-19-8-4-5-9-20(19)26(21)22/h2-13,21,24H,1H3,(H,23,27)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.538 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -6.18763	SlogP: 4.7296	Reactive groups: 0

Topological Properties
Globularity: 0.13003	Sterimol/B1: 2.90292	Sterimol/B2: 4.83153	Sterimol/B3: 6.50318
Sterimol/B4: 7.15661	Sterimol/L: 14.8138

Surface and Volume Properties
Accessible surface: 597.731	Positive charged surface: 350.323	Negative charged surface: 247.408	Volume: 338.375
Hydrophobic surface: 499.768	Hydrophilic surface: 97.963

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.