MMsINC Database Search


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MMsINC code: MMs00170746

Type: Neutral
Formula: C₂₃H₁₉N₃O₄

SMILES:

O(C(=O)C)c1ccc(cc1OC)C(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H19N3O4/c1-14(27)30-20-11-10-16(13-21(20)29-2)23(28)24-17-7-5-6-15(12-17)22-25-18-8-3-4-9-19(18)26-22/h3-13H,1-2H3,(H,24,28)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.433 kcal/mol

Physical Properties
Molecular Weight: 401.422 g/mol	logS: -6.86413	SlogP: 4.4161	Reactive groups: 0

Topological Properties
Globularity: 0.0263427	Sterimol/B1: 2.40277	Sterimol/B2: 4.98537	Sterimol/B3: 5.06224
Sterimol/B4: 7.21962	Sterimol/L: 20.5802

Surface and Volume Properties
Accessible surface: 696.11	Positive charged surface: 416.505	Negative charged surface: 279.605	Volume: 374.375
Hydrophobic surface: 579.353	Hydrophilic surface: 116.757

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.