MMsINC Database Search


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MMsINC code: MMs02907074

Type: Neutral
Formula: C₁₇H₂₂N₄O₄

SMILES:

O=C1NC(=O)N(CCOC)C(NC(=O)CNc2cc(C)c(cc2)C)=C1

InChI:

InChI=1/C17H22N4O4/c1-11-4-5-13(8-12(11)2)18-10-16(23)19-14-9-15(22)20-17(24)21(14)6-7-25-3/h4-5,8-9,18H,6-7,10H2,1-3H3,(H,19,23)(H,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7875 kcal/mol

Physical Properties
Molecular Weight: 346.387 g/mol	logS: -3.51567	SlogP: 0.87114	Reactive groups: 0

Topological Properties
Globularity: 0.0512392	Sterimol/B1: 3.07094	Sterimol/B2: 3.98755	Sterimol/B3: 4.24892
Sterimol/B4: 6.7991	Sterimol/L: 17.9407

Surface and Volume Properties
Accessible surface: 626.931	Positive charged surface: 425.968	Negative charged surface: 200.963	Volume: 328.625
Hydrophobic surface: 451.428	Hydrophilic surface: 175.503

Pharmacophoric Properties
Hydrogen bond donors: 3	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.