MMsINC Database Search


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MMsINC code: MMs00039248

Type: Neutral
Formula: C₁₈H₂₂N₄O₄

SMILES:

O=C1N(c2ccc(cc2)C(=O)C)C(=O)N2C1CN(CC2)C(=O)NC(C)C

InChI:

InChI=1/C18H22N4O4/c1-11(2)19-17(25)20-8-9-21-15(10-20)16(24)22(18(21)26)14-6-4-13(5-7-14)12(3)23/h4-7,11,15H,8-10H2,1-3H3,(H,19,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1269 kcal/mol

Physical Properties
Molecular Weight: 358.398 g/mol	logS: -2.77569	SlogP: 1.46	Reactive groups: 0

Topological Properties
Globularity: 0.029111	Sterimol/B1: 2.09077	Sterimol/B2: 2.94569	Sterimol/B3: 3.90289
Sterimol/B4: 7.62137	Sterimol/L: 18.7414

Surface and Volume Properties
Accessible surface: 610.004	Positive charged surface: 393.062	Negative charged surface: 216.942	Volume: 334.375
Hydrophobic surface: 434.404	Hydrophilic surface: 175.6

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.