MMsINC Database Search


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MMsINC code: MMs01844722

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O(C(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccccc1C(=O)CCCC)C

InChI:

InChI=1/C21H21N3O4/c1-3-4-9-18(25)14-7-5-6-8-15(14)19(26)13-10-11-16-17(12-13)23-20(22-16)24-21(27)28-2/h5-8,10-12H,3-4,9H2,1-2H3,(H2,22,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8228 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -6.30252	SlogP: 4.3451	Reactive groups: 0

Topological Properties
Globularity: 0.0713636	Sterimol/B1: 2.33593	Sterimol/B2: 3.88979	Sterimol/B3: 3.97523
Sterimol/B4: 11.411	Sterimol/L: 17.8785

Surface and Volume Properties
Accessible surface: 664.736	Positive charged surface: 442.691	Negative charged surface: 222.044	Volume: 358.25
Hydrophobic surface: 476.222	Hydrophilic surface: 188.514

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.