MMsINC Database Search


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MMsINC code: MMs02115280

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O=C1NN=C(C(N2CCN(CC2)C(=O)c2ccc(cc2)C)=C1)c1ccccc1

InChI:

InChI=1/C22H22N4O2/c1-16-7-9-18(10-8-16)22(28)26-13-11-25(12-14-26)19-15-20(27)23-24-21(19)17-5-3-2-4-6-17/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)=170.476 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -5.14439	SlogP: 2.17082	Reactive groups: 0

Topological Properties
Globularity: 0.0992114	Sterimol/B1: 2.19053	Sterimol/B2: 5.9343	Sterimol/B3: 6.1517
Sterimol/B4: 6.5584	Sterimol/L: 16.5512

Surface and Volume Properties
Accessible surface: 625.551	Positive charged surface: 379.033	Negative charged surface: 246.518	Volume: 362.5
Hydrophobic surface: 476.698	Hydrophilic surface: 148.853

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.