MMsINC Database Search


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MMsINC code: MMs01990060

Type: Neutral
Formula: C₁₈H₂₆N₂O₄

SMILES:

O(C)c1ccc(cc1)C(N1CCN(CC1)C(=O)CCCC(O)=O)C

InChI:

InChI=1/C18H26N2O4/c1-14(15-6-8-16(24-2)9-7-15)19-10-12-20(13-11-19)17(21)4-3-5-18(22)23/h6-9,14H,3-5,10-13H2,1-2H3,(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3661 kcal/mol

Physical Properties
Molecular Weight: 334.416 g/mol	logS: -1.81079	SlogP: 2.2508	Reactive groups: 0

Topological Properties
Globularity: 0.0488528	Sterimol/B1: 2.08786	Sterimol/B2: 3.07808	Sterimol/B3: 4.53023
Sterimol/B4: 7.27354	Sterimol/L: 20.385

Surface and Volume Properties
Accessible surface: 612.291	Positive charged surface: 459.334	Negative charged surface: 152.957	Volume: 331.75
Hydrophobic surface: 453.463	Hydrophilic surface: 158.828

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.