MMsINC Database Search


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MMsINC code: MMs02928951

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

o1nc(cc1-c1ccccc1)C(=O)Nc1cc(ccc1)Cn1nc(cc1C)C

InChI:

InChI=1/C22H20N4O2/c1-15-11-16(2)26(24-15)14-17-7-6-10-19(12-17)23-22(27)20-13-21(28-25-20)18-8-4-3-5-9-18/h3-13H,14H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.376 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -5.27405	SlogP: 4.72194	Reactive groups: 0

Topological Properties
Globularity: 0.0319161	Sterimol/B1: 2.25242	Sterimol/B2: 4.27148	Sterimol/B3: 5.77124
Sterimol/B4: 5.98149	Sterimol/L: 21.9057

Surface and Volume Properties
Accessible surface: 669.577	Positive charged surface: 378.396	Negative charged surface: 291.181	Volume: 362.125
Hydrophobic surface: 568.112	Hydrophilic surface: 101.465

Pharmacophoric Properties
Hydrogen bond donors: 1	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.