MMsINC Database Search


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MMsINC code: MMs01737562

Type: Neutral
Formula: C₁₇H₁₉N₃O₄

SMILES:

O1CCCC1CN1C=Nc2c([nH]c3cc(OC)c(OC)cc23)C1=O

InChI:

InChI=1/C17H19N3O4/c1-22-13-6-11-12(7-14(13)23-2)19-16-15(11)18-9-20(17(16)21)8-10-4-3-5-24-10/h6-7,9-10,19H,3-5,8H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.482 kcal/mol

Physical Properties
Molecular Weight: 329.356 g/mol	logS: -3.22034	SlogP: 2.4797	Reactive groups: 0

Topological Properties
Globularity: 0.0442398	Sterimol/B1: 2.01009	Sterimol/B2: 3.29128	Sterimol/B3: 4.05358
Sterimol/B4: 7.51208	Sterimol/L: 16.9768

Surface and Volume Properties
Accessible surface: 580.145	Positive charged surface: 456.779	Negative charged surface: 117.802	Volume: 304.75
Hydrophobic surface: 462.938	Hydrophilic surface: 117.207

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.