MMsINC Database Search


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MMsINC code: MMs01507042

Type: Neutral
Formula: C₁₈H₂₂N₄O₅

SMILES:

O=C1N(CC(C)C)C(=O)N(CC(=O)Nc2ccc(cc2)C(=O)N(C)C)C1=O

InChI:

InChI=1/C18H22N4O5/c1-11(2)9-21-16(25)17(26)22(18(21)27)10-14(23)19-13-7-5-12(6-8-13)15(24)20(3)4/h5-8,11H,9-10H2,1-4H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.54 kcal/mol

Physical Properties
Molecular Weight: 374.397 g/mol	logS: -3.08313	SlogP: 0.7737	Reactive groups: 0

Topological Properties
Globularity: 0.0521949	Sterimol/B1: 2.25611	Sterimol/B2: 3.29101	Sterimol/B3: 4.68738
Sterimol/B4: 6.58717	Sterimol/L: 19.9112

Surface and Volume Properties
Accessible surface: 641.907	Positive charged surface: 429.711	Negative charged surface: 212.196	Volume: 343.25
Hydrophobic surface: 419.789	Hydrophilic surface: 222.118

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.