MMsINC Database Search


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MMsINC code: MMs02893941

Type: Neutral
Formula: C₁₆H₂₂N₄O₃

SMILES:

O=C(N1CCN(CC1)C(=O)CCC(=O)NN)c1ccccc1C

InChI:

InChI=1/C16H22N4O3/c1-12-4-2-3-5-13(12)16(23)20-10-8-19(9-11-20)15(22)7-6-14(21)18-17/h2-5H,6-11,17H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.254 kcal/mol

Physical Properties
Molecular Weight: 318.377 g/mol	logS: -2.13669	SlogP: 0.04952	Reactive groups: 0

Topological Properties
Globularity: 0.0593162	Sterimol/B1: 2.36079	Sterimol/B2: 3.97514	Sterimol/B3: 4.98968
Sterimol/B4: 5.95254	Sterimol/L: 17.0514

Surface and Volume Properties
Accessible surface: 571.804	Positive charged surface: 397.18	Negative charged surface: 174.624	Volume: 306
Hydrophobic surface: 382.532	Hydrophilic surface: 189.272

Pharmacophoric Properties
Hydrogen bond donors: 2	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.