MMsINC Database Search


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MMsINC code: MMs03205656

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O=C1N(CCCO)C(=O)c2c3c1ccc(NCCCO)c3ccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5703 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.60753	SlogP: 1.6125	Reactive groups: 0

Topological Properties
Globularity: 0.0230178	Sterimol/B1: 2.52107	Sterimol/B2: 3.02338	Sterimol/B3: 3.3199
Sterimol/B4: 7.51053	Sterimol/L: 19.497

Surface and Volume Properties
Accessible surface: 577.408	Positive charged surface: 389.483	Negative charged surface: 176.854	Volume: 309.125
Hydrophobic surface: 400.423	Hydrophilic surface: 176.985

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.