MMsINC Database Search


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MMsINC code: MMs00320628

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O1c2c(OC1)cc1NC(=O)C(=Cc1c2)CN(C(=O)c1ccc(cc1)C)CCO

InChI:

InChI=1/C21H20N2O5/c1-13-2-4-14(5-3-13)21(26)23(6-7-24)11-16-8-15-9-18-19(28-12-27-18)10-17(15)22-20(16)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)=115.06 kcal/mol

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

Topological Properties
Globularity: 0.10933	Sterimol/B1: 2.53207	Sterimol/B2: 2.54513	Sterimol/B3: 6.06056
Sterimol/B4: 8.52287	Sterimol/L: 18.0218

Surface and Volume Properties
Accessible surface: 617.009	Positive charged surface: 407.829	Negative charged surface: 209.181	Volume: 349.875
Hydrophobic surface: 438.052	Hydrophilic surface: 178.957

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.