MMsINC Database Search


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MMsINC code: MMs00171127

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC(=O)Nc1ccccc1C(=O)NC(C)C

InChI:

InChI=1/C23H21N3O3/c1-14(2)24-22(28)16-9-3-4-11-18(16)25-20(27)13-26-19-12-6-8-15-7-5-10-17(21(15)19)23(26)29/h3-12,14H,13H2,1-2H3,(H,24,28)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.041 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -6.27824	SlogP: 3.5769	Reactive groups: 0

Topological Properties
Globularity: 0.0736956	Sterimol/B1: 2.77287	Sterimol/B2: 2.90672	Sterimol/B3: 4.97273
Sterimol/B4: 8.25372	Sterimol/L: 18.2312

Surface and Volume Properties
Accessible surface: 661.909	Positive charged surface: 387.381	Negative charged surface: 264.343	Volume: 368.125
Hydrophobic surface: 523.721	Hydrophilic surface: 138.188

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.