MMsINC Database Search


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MMsINC code: MMs00963593

Type: Neutral
Formula: C₂₂H₂₀N₄O₃

SMILES:

o1c2nc3cc(OC)ccc3cc2cc1C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C22H20N4O3/c1-28-17-6-5-15-12-16-13-19(29-21(16)24-18(15)14-17)22(27)26-10-8-25(9-11-26)20-4-2-3-7-23-20/h2-7,12-14H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.664 kcal/mol

Physical Properties
Molecular Weight: 388.427 g/mol	logS: -5.3504	SlogP: 3.347	Reactive groups: 0

Topological Properties
Globularity: 0.0273661	Sterimol/B1: 3.26458	Sterimol/B2: 3.5755	Sterimol/B3: 3.64088
Sterimol/B4: 7.9048	Sterimol/L: 19.5344

Surface and Volume Properties
Accessible surface: 652.469	Positive charged surface: 456.612	Negative charged surface: 185.195	Volume: 364.375
Hydrophobic surface: 549.262	Hydrophilic surface: 103.207

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.