MMsINC Database Search


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MMsINC code: MMs02497319

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O=C1N(CCN(CCO)CCO)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C18H20N2O4/c21-11-9-19(10-12-22)7-8-20-17(23)14-5-1-3-13-4-2-6-15(16(13)14)18(20)24/h1-6,21-22H,7-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7101 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.30542	SlogP: 0.7224	Reactive groups: 0

Topological Properties
Globularity: 0.0564383	Sterimol/B1: 2.51221	Sterimol/B2: 2.89447	Sterimol/B3: 4.02447
Sterimol/B4: 7.10665	Sterimol/L: 16.0045

Surface and Volume Properties
Accessible surface: 562.934	Positive charged surface: 386.775	Negative charged surface: 165.861	Volume: 309.375
Hydrophobic surface: 416.698	Hydrophilic surface: 146.236

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

MMs02497320
NCID-ZINC05767696