MMsINC Database Search


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MMsINC code: MMs00320626

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O1c2c(OC1)cc1NC(=O)C(=Cc1c2)CN(C(=O)c1ccccc1C)CCO

InChI:

InChI=1/C21H20N2O5/c1-13-4-2-3-5-16(13)21(26)23(6-7-24)11-15-8-14-9-18-19(28-12-27-18)10-17(14)22-20(15)25/h2-5,8-10,24H,6-7,11-12H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2922 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -4.28574	SlogP: 2.19392	Reactive groups: 0

Topological Properties
Globularity: 0.123237	Sterimol/B1: 2.89028	Sterimol/B2: 4.05305	Sterimol/B3: 5.80042
Sterimol/B4: 5.92792	Sterimol/L: 17.4435

Surface and Volume Properties
Accessible surface: 603.053	Positive charged surface: 403.888	Negative charged surface: 199.165	Volume: 347.375
Hydrophobic surface: 435.746	Hydrophilic surface: 167.307

Pharmacophoric Properties
Hydrogen bond donors: 2	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.