MMsINC Database Search


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MMsINC code: MMs03012510

Type: Neutral
Formula: C₁₆H₁₈N₄O₅

SMILES:

O=C1N=C(N(c2c1cccc2)C)CCC(OCC(=O)NC(=O)NC)=O

InChI:

InChI=1/C16H18N4O5/c1-17-16(24)19-13(21)9-25-14(22)8-7-12-18-15(23)10-5-3-4-6-11(10)20(12)2/h3-6H,7-9H2,1-2H3,(H2,17,19,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1613 kcal/mol

Physical Properties
Molecular Weight: 346.343 g/mol	logS: -2.65857	SlogP: 0.4541	Reactive groups: 1

Topological Properties
Globularity: 0.00590964	Sterimol/B1: 2.37973	Sterimol/B2: 2.38104	Sterimol/B3: 4.22112
Sterimol/B4: 4.92716	Sterimol/L: 21.6559

Surface and Volume Properties
Accessible surface: 612.326	Positive charged surface: 428.052	Negative charged surface: 184.274	Volume: 309.625
Hydrophobic surface: 396.277	Hydrophilic surface: 216.049

Pharmacophoric Properties
Hydrogen bond donors: 2	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.