MMsINC Database Search


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MMsINC code: MMs00515387

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O=C(c1ccccc1C(=O)N1CCN(CC1)c1ncccn1)c1ccccc1

InChI:

InChI=1/C22H20N4O2/c27-20(17-7-2-1-3-8-17)18-9-4-5-10-19(18)21(28)25-13-15-26(16-14-25)22-23-11-6-12-24-22/h1-12H,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.183 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -4.87302	SlogP: 2.67	Reactive groups: 0

Topological Properties
Globularity: 0.10977	Sterimol/B1: 2.38461	Sterimol/B2: 2.69952	Sterimol/B3: 5.55512
Sterimol/B4: 9.43287	Sterimol/L: 15.8988

Surface and Volume Properties
Accessible surface: 611.289	Positive charged surface: 401.181	Negative charged surface: 210.108	Volume: 358.375
Hydrophobic surface: 527.724	Hydrophilic surface: 83.565

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.