MMsINC Database Search


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MMsINC code: MMs01954737

Type: Neutral
Formula: C₁₆H₁₇N₃O₄

SMILES:

O1CC2N(CC1)c1c(CC23C(=O)N(C)C(=O)NC3=O)cccc1

InChI:

InChI=1/C16H17N3O4/c1-18-14(21)16(13(20)17-15(18)22)8-10-4-2-3-5-11(10)19-6-7-23-9-12(16)19/h2-5,12H,6-9H2,1H3,(H,17,20,22)/t12-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7361 kcal/mol

Physical Properties
Molecular Weight: 315.329 g/mol	logS: -2.24994	SlogP: 0.14247	Reactive groups: 0

Topological Properties
Globularity: 0.295493	Sterimol/B1: 1.99075	Sterimol/B2: 3.76617	Sterimol/B3: 6.84732
Sterimol/B4: 6.99714	Sterimol/L: 12.8187

Surface and Volume Properties
Accessible surface: 483.917	Positive charged surface: 331.674	Negative charged surface: 152.242	Volume: 274.875
Hydrophobic surface: 354.445	Hydrophilic surface: 129.472

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.