MMsINC Database Search


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MMsINC code: MMs00540247

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

O=C1N(C(=O)CC1Nc1ccc(cc1)CCO)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C20H20N2O5/c1-27-20(26)14-4-8-16(9-5-14)22-18(24)12-17(19(22)25)21-15-6-2-13(3-7-15)10-11-23/h2-9,17,21,23H,10-12H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.069 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -3.70407	SlogP: 1.75197	Reactive groups: 0

Topological Properties
Globularity: 0.0470475	Sterimol/B1: 2.55328	Sterimol/B2: 2.94403	Sterimol/B3: 4.39867
Sterimol/B4: 7.11365	Sterimol/L: 21.3624

Surface and Volume Properties
Accessible surface: 651.07	Positive charged surface: 420.465	Negative charged surface: 230.606	Volume: 342
Hydrophobic surface: 476.801	Hydrophilic surface: 174.269

Pharmacophoric Properties
Hydrogen bond donors: 2	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.