MMsINC Database Search


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MMsINC code: MMs01150767

Type: Neutral
Formula: C₂₂H₂₂N₄O₄

SMILES:

o1cccc1CN(C(=O)c1ccncc1)CC(=O)NCC(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C22H22N4O4/c1-16-4-2-5-18(12-16)25-20(27)13-24-21(28)15-26(14-19-6-3-11-30-19)22(29)17-7-9-23-10-8-17/h2-12H,13-15H2,1H3,(H,24,28)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.383 kcal/mol

Physical Properties
Molecular Weight: 406.442 g/mol	logS: -4.32927	SlogP: 2.64672	Reactive groups: 0

Topological Properties
Globularity: 0.0509787	Sterimol/B1: 3.38238	Sterimol/B2: 4.16472	Sterimol/B3: 6.08756
Sterimol/B4: 6.45064	Sterimol/L: 19.7238

Surface and Volume Properties
Accessible surface: 704.827	Positive charged surface: 440.807	Negative charged surface: 264.02	Volume: 383.375
Hydrophobic surface: 561.736	Hydrophilic surface: 143.091

Pharmacophoric Properties
Hydrogen bond donors: 2	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.