MMsINC Database Search


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MMsINC code: MMs01998566

Type: Neutral
Formula: C₁₆H₁₉N₃O₅

SMILES:

O(C)c1cc(ccc1OC)CC(=O)NC=1N(C)C(=O)N(C)C(=O)C=1

InChI:

InChI=1/C16H19N3O5/c1-18-13(9-15(21)19(2)16(18)22)17-14(20)8-10-5-6-11(23-3)12(7-10)24-4/h5-7,9H,8H2,1-4H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5127 kcal/mol

Physical Properties
Molecular Weight: 333.344 g/mol	logS: -2.65853	SlogP: 0.72767	Reactive groups: 0

Topological Properties
Globularity: 0.100421	Sterimol/B1: 2.41265	Sterimol/B2: 3.93274	Sterimol/B3: 4.44234
Sterimol/B4: 7.46165	Sterimol/L: 16.5605

Surface and Volume Properties
Accessible surface: 577.138	Positive charged surface: 449.549	Negative charged surface: 127.589	Volume: 303.75
Hydrophobic surface: 447.555	Hydrophilic surface: 129.583

Pharmacophoric Properties
Hydrogen bond donors: 1	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.