MMsINC Database Search


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MMsINC code: MMs01236134

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O=C1N(C(C(OCC(=O)Nc2cccc(C)c2C)=O)C)C(=O)c2c1cccc2

InChI:

InChI=1/C21H20N2O5/c1-12-7-6-10-17(13(12)2)22-18(24)11-28-21(27)14(3)23-19(25)15-8-4-5-9-16(15)20(23)26/h4-10,14H,11H2,1-3H3,(H,22,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6039 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -5.30093	SlogP: 2.46984	Reactive groups: 0

Topological Properties
Globularity: 0.03096	Sterimol/B1: 3.16673	Sterimol/B2: 3.98269	Sterimol/B3: 4.23008
Sterimol/B4: 5.72523	Sterimol/L: 20.9149

Surface and Volume Properties
Accessible surface: 651.865	Positive charged surface: 378.284	Negative charged surface: 273.581	Volume: 354.125
Hydrophobic surface: 502.205	Hydrophilic surface: 149.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.