MMsINC Database Search


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MMsINC code: MMs02141524

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

Oc1ccc(cc1)CCC(=O)NNC(=O)c1ccccc1N

InChI:

InChI=1/C16H17N3O3/c17-14-4-2-1-3-13(14)16(22)19-18-15(21)10-7-11-5-8-12(20)9-6-11/h1-6,8-9,20H,7,10,17H2,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8715 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -2.88572	SlogP: 1.36817	Reactive groups: 0

Topological Properties
Globularity: 0.028048	Sterimol/B1: 2.55326	Sterimol/B2: 3.6255	Sterimol/B3: 3.68016
Sterimol/B4: 6.07233	Sterimol/L: 19.4839

Surface and Volume Properties
Accessible surface: 571.364	Positive charged surface: 342.462	Negative charged surface: 228.902	Volume: 281.375
Hydrophobic surface: 374.427	Hydrophilic surface: 196.937

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.