MMsINC Database Search


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MMsINC code: MMs01562070

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(OCC(=O)NC(CCC)C)=O

InChI:

InChI=1/C18H24N2O4/c1-3-5-13(2)19-16(21)12-24-18(23)14-7-9-15(10-8-14)20-11-4-6-17(20)22/h7-10,13H,3-6,11-12H2,1-2H3,(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9617 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -3.63922	SlogP: 2.275	Reactive groups: 0

Topological Properties
Globularity: 0.036327	Sterimol/B1: 2.40077	Sterimol/B2: 3.32393	Sterimol/B3: 5.24272
Sterimol/B4: 5.52211	Sterimol/L: 20.5123

Surface and Volume Properties
Accessible surface: 631.695	Positive charged surface: 427.809	Negative charged surface: 203.887	Volume: 328
Hydrophobic surface: 473.639	Hydrophilic surface: 158.056

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.