MMsINC Database Search


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MMsINC code: MMs02004537

Type: Neutral
Formula: C₂₂H₂₂N₄O₄

SMILES:

O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)C(=O)C(=O)NCc1cccnc1

InChI:

InChI=1/C22H22N4O4/c27-20(25-8-10-30-11-9-25)15-26-14-18(17-5-1-2-6-19(17)26)21(28)22(29)24-13-16-4-3-7-23-12-16/h1-7,12,14H,8-11,13,15H2,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.941 kcal/mol

Physical Properties
Molecular Weight: 406.442 g/mol	logS: -2.91409	SlogP: 1.927	Reactive groups: 0

Topological Properties
Globularity: 0.0496944	Sterimol/B1: 2.50188	Sterimol/B2: 3.40404	Sterimol/B3: 3.88112
Sterimol/B4: 9.89826	Sterimol/L: 19.304

Surface and Volume Properties
Accessible surface: 696.229	Positive charged surface: 480.13	Negative charged surface: 210.255	Volume: 378.5
Hydrophobic surface: 554.916	Hydrophilic surface: 141.313

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.