MMsINC Database Search


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MMsINC code: MMs02067463

Type: Neutral
Formula: C₂₂H₂₂N₄O₃

SMILES:

O1CCN(CC1)c1nnc(cc1)-c1cc(NC(=O)c2ccc(OC)cc2)ccc1

InChI:

InChI=1/C22H22N4O3/c1-28-19-7-5-16(6-8-19)22(27)23-18-4-2-3-17(15-18)20-9-10-21(25-24-20)26-11-13-29-14-12-26/h2-10,15H,11-14H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.816 kcal/mol

Physical Properties
Molecular Weight: 390.443 g/mol	logS: -5.06526	SlogP: 3.2411	Reactive groups: 0

Topological Properties
Globularity: 0.0209336	Sterimol/B1: 2.49245	Sterimol/B2: 3.64854	Sterimol/B3: 3.98988
Sterimol/B4: 8.82601	Sterimol/L: 20.7782

Surface and Volume Properties
Accessible surface: 674.163	Positive charged surface: 451.445	Negative charged surface: 217.125	Volume: 371.625
Hydrophobic surface: 565.165	Hydrophilic surface: 108.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.