MMsINC Database Search


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MMsINC code: MMs00847493

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

O=C1Nc2c(cccc2)C(C1)C(=O)N1CCC(CC1)C(OCC)=O

InChI:

InChI=1/C18H22N2O4/c1-2-24-18(23)12-7-9-20(10-8-12)17(22)14-11-16(21)19-15-6-4-3-5-13(14)15/h3-6,12,14H,2,7-11H2,1H3,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8547 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -2.63814	SlogP: 1.9141	Reactive groups: 0

Topological Properties
Globularity: 0.0867928	Sterimol/B1: 2.94679	Sterimol/B2: 4.41026	Sterimol/B3: 5.16148
Sterimol/B4: 5.91436	Sterimol/L: 17.4191

Surface and Volume Properties
Accessible surface: 579.926	Positive charged surface: 390.467	Negative charged surface: 189.458	Volume: 312.25
Hydrophobic surface: 434.511	Hydrophilic surface: 145.415

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.