MMsINC Database Search


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MMsINC code: MMs01658503

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O(C(=O)c1c2c([nH]c1)cccc2)CC(=O)N(CC(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C21H21N3O4/c1-14-7-9-15(10-8-14)23-19(25)12-24(2)20(26)13-28-21(27)17-11-22-18-6-4-3-5-16(17)18/h3-11,22H,12-13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8166 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -4.59344	SlogP: 2.73022	Reactive groups: 0

Topological Properties
Globularity: 0.041722	Sterimol/B1: 2.13794	Sterimol/B2: 2.79435	Sterimol/B3: 4.6328
Sterimol/B4: 8.78945	Sterimol/L: 20.9904

Surface and Volume Properties
Accessible surface: 686.599	Positive charged surface: 420.93	Negative charged surface: 260.273	Volume: 361.5
Hydrophobic surface: 528.875	Hydrophilic surface: 157.724

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.