MMsINC Database Search


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MMsINC code: MMs01750308

Type: Neutral
Formula: C₁₈H₂₆N₂O₃

SMILES:

O(C(=O)C(NC(=O)NC1CCC(CC1)C)Cc1ccccc1)C

InChI:

InChI=1/C18H26N2O3/c1-13-8-10-15(11-9-13)19-18(22)20-16(17(21)23-2)12-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H2,19,20,22)/t13-,15+,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1506 kcal/mol

Physical Properties
Molecular Weight: 318.417 g/mol	logS: -3.82823	SlogP: 2.64857	Reactive groups: 1

Topological Properties
Globularity: 0.1065	Sterimol/B1: 2.61355	Sterimol/B2: 4.69182	Sterimol/B3: 5.71226
Sterimol/B4: 6.64802	Sterimol/L: 14.9005

Surface and Volume Properties
Accessible surface: 589.53	Positive charged surface: 422.824	Negative charged surface: 166.706	Volume: 324.875
Hydrophobic surface: 503.026	Hydrophilic surface: 86.504

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