MMsINC Database Search


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MMsINC code: MMs01379123

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O(CC(=O)N(CC(=O)Nc1ccc(cc1)C)C)c1c2ncccc2ccc1

InChI:

InChI=1/C21H21N3O3/c1-15-8-10-17(11-9-15)23-19(25)13-24(2)20(26)14-27-18-7-3-5-16-6-4-12-22-21(16)18/h3-12H,13-14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.699 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -4.56073	SlogP: 3.01912	Reactive groups: 0

Topological Properties
Globularity: 0.0557516	Sterimol/B1: 2.43818	Sterimol/B2: 2.85995	Sterimol/B3: 5.12711
Sterimol/B4: 8.18351	Sterimol/L: 19.2502

Surface and Volume Properties
Accessible surface: 662.702	Positive charged surface: 432.546	Negative charged surface: 225.346	Volume: 352.5
Hydrophobic surface: 563.77	Hydrophilic surface: 98.932

Pharmacophoric Properties
Hydrogen bond donors: 1	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.