MMsINC Database Search


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MMsINC code: MMs02191688

Type: Neutral
Formula: C₁₈H₂₁N₃O₄

SMILES:

O(CC)c1ccc(NCC(=O)N\N=C\c2cc(OC)ccc2O)cc1

InChI:

InChI=1/C18H21N3O4/c1-3-25-15-6-4-14(5-7-15)19-12-18(23)21-20-11-13-10-16(24-2)8-9-17(13)22/h4-11,19,22H,3,12H2,1-2H3,(H,21,23)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.158 kcal/mol

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -3.42707	SlogP: 2.3617	Reactive groups: 0

Topological Properties
Globularity: 0.00388491	Sterimol/B1: 2.38182	Sterimol/B2: 2.42233	Sterimol/B3: 2.71149
Sterimol/B4: 5.56756	Sterimol/L: 23.3982

Surface and Volume Properties
Accessible surface: 656.618	Positive charged surface: 463.213	Negative charged surface: 193.405	Volume: 330.125
Hydrophobic surface: 484.33	Hydrophilic surface: 172.288

Pharmacophoric Properties
Hydrogen bond donors: 3	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.