MMsINC Database Search


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MMsINC code: MMs02035850

Type: Neutral
Formula: C₁₇H₂₄N₂O₄

SMILES:

O1CCCC1CNC(CC(=O)Nc1ccc(cc1)CC)C(O)=O

InChI:

InChI=1/C17H24N2O4/c1-2-12-5-7-13(8-6-12)19-16(20)10-15(17(21)22)18-11-14-4-3-9-23-14/h5-8,14-15,18H,2-4,9-11H2,1H3,(H,19,20)(H,21,22)/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1648 kcal/mol

Physical Properties
Molecular Weight: 320.389 g/mol	logS: -2.91583	SlogP: 1.79937	Reactive groups: 0

Topological Properties
Globularity: 0.0416916	Sterimol/B1: 2.74122	Sterimol/B2: 3.10054	Sterimol/B3: 4.03765
Sterimol/B4: 8.14603	Sterimol/L: 16.7696

Surface and Volume Properties
Accessible surface: 609.175	Positive charged surface: 435.855	Negative charged surface: 173.32	Volume: 313.875
Hydrophobic surface: 450.155	Hydrophilic surface: 159.02

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.