MMsINC Database Search


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MMsINC code: MMs02928777

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

o1nc(cc1-c1ccccc1)C(=O)NCc1c(n(nc1C)-c1ccccc1)C

InChI:

InChI=1/C22H20N4O2/c1-15-19(16(2)26(24-15)18-11-7-4-8-12-18)14-23-22(27)20-13-21(28-25-20)17-9-5-3-6-10-17/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)=96.4692 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -5.27405	SlogP: 4.34054	Reactive groups: 0

Topological Properties
Globularity: 0.0475773	Sterimol/B1: 2.40664	Sterimol/B2: 2.54022	Sterimol/B3: 5.60883
Sterimol/B4: 8.51646	Sterimol/L: 21.2454

Surface and Volume Properties
Accessible surface: 667.743	Positive charged surface: 362.618	Negative charged surface: 305.125	Volume: 363.25
Hydrophobic surface: 569.711	Hydrophilic surface: 98.032

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.