MMsINC Database Search


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MMsINC code: MMs00190323

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NCCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H21N3O4/c1-24-15-10-12(11-16(25-2)18(15)26-3)19(23)20-9-8-17-21-13-6-4-5-7-14(13)22-17/h4-7,10-11H,8-9H2,1-3H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6833 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -3.76304	SlogP: 2.56117	Reactive groups: 0

Topological Properties
Globularity: 0.0261427	Sterimol/B1: 2.14216	Sterimol/B2: 2.6427	Sterimol/B3: 4.14801
Sterimol/B4: 9.3908	Sterimol/L: 20.2465

Surface and Volume Properties
Accessible surface: 654.041	Positive charged surface: 492.137	Negative charged surface: 161.904	Volume: 336.75
Hydrophobic surface: 547.99	Hydrophilic surface: 106.051

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.