MMsINC Database Search


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MMsINC code: MMs00341012

Type: Neutral
Formula: C₁₇H₁₉N₃O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)NCCNC(=O)c1ncccc1

InChI:

InChI=1/C17H19N3O4/c1-23-14-7-6-12(11-15(14)24-2)16(21)19-9-10-20-17(22)13-5-3-4-8-18-13/h3-8,11H,9-10H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3914 kcal/mol

Physical Properties
Molecular Weight: 329.356 g/mol	logS: -2.46702	SlogP: 1.2586	Reactive groups: 0

Topological Properties
Globularity: 0.00525956	Sterimol/B1: 1.969	Sterimol/B2: 2.37868	Sterimol/B3: 2.38104
Sterimol/B4: 7.59032	Sterimol/L: 20.1172

Surface and Volume Properties
Accessible surface: 619.457	Positive charged surface: 446.549	Negative charged surface: 172.909	Volume: 312.125
Hydrophobic surface: 495.169	Hydrophilic surface: 124.288

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.