MMsINC Database Search


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MMsINC code: MMs00729079

Type: Neutral
Formula: C₂₀H₂₃N₃O₅

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1NC(=O)c1cc(NC(=O)C(CC)CC)ccc1

InChI:

InChI=1/C20H23N3O5/c1-4-13(5-2)19(24)21-15-8-6-7-14(11-15)20(25)22-17-12-16(23(26)27)9-10-18(17)28-3/h6-13H,4-5H2,1-3H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.695 kcal/mol

Physical Properties
Molecular Weight: 385.42 g/mol	logS: -5.83891	SlogP: 4.2304	Reactive groups: 0

Topological Properties
Globularity: 0.0185072	Sterimol/B1: 2.88905	Sterimol/B2: 3.40245	Sterimol/B3: 5.73538
Sterimol/B4: 6.67082	Sterimol/L: 18.4634

Surface and Volume Properties
Accessible surface: 672.915	Positive charged surface: 402.724	Negative charged surface: 270.191	Volume: 361.125
Hydrophobic surface: 478.69	Hydrophilic surface: 194.225

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.