MMsINC Database Search


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MMsINC code: MMs00916305

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

O(C(=O)CC)c1ccc(cc1)C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H19N3O3/c1-2-21(27)29-18-13-9-16(10-14-18)23(28)24-17-11-7-15(8-12-17)22-25-19-5-3-4-6-20(19)26-22/h3-14H,2H2,1H3,(H,24,28)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.57 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -7.01552	SlogP: 4.7976	Reactive groups: 0

Topological Properties
Globularity: 0.0109	Sterimol/B1: 2.46449	Sterimol/B2: 3.37416	Sterimol/B3: 4.45267
Sterimol/B4: 4.93598	Sterimol/L: 24.3585

Surface and Volume Properties
Accessible surface: 686.54	Positive charged surface: 393.851	Negative charged surface: 292.689	Volume: 364.625
Hydrophobic surface: 558.853	Hydrophilic surface: 127.687

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.