MMsINC Database Search


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MMsINC code: MMs02183291

Type: Neutral
Formula: C₂₂H₂₂N₄O₄

SMILES:

O=C1N(N(C)C(=O)c2c1cccc2)CCCCN1N(C)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C22H22N4O4/c1-23-19(27)15-9-3-5-11-17(15)21(29)25(23)13-7-8-14-26-22(30)18-12-6-4-10-16(18)20(28)24(26)2/h3-6,9-12H,7-8,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.537 kcal/mol

Physical Properties
Molecular Weight: 406.442 g/mol	logS: -4.26484	SlogP: 2.0526	Reactive groups: 0

Topological Properties
Globularity: 0.02821	Sterimol/B1: 2.33367	Sterimol/B2: 2.50093	Sterimol/B3: 4.44686
Sterimol/B4: 7.25314	Sterimol/L: 20.5461

Surface and Volume Properties
Accessible surface: 654.088	Positive charged surface: 412.99	Negative charged surface: 241.098	Volume: 375
Hydrophobic surface: 524.86	Hydrophilic surface: 129.228

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.