MMsINC Database Search


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MMsINC code: MMs03463494

Type: Neutral
Formula: C₁₈H₂₆N₂O₃

SMILES:

O=C(NC(C(C)C)C(=O)NC(Cc1ccccc1)C=O)C(C)C

InChI:

InChI=1/C18H26N2O3/c1-12(2)16(20-17(22)13(3)4)18(23)19-15(11-21)10-14-8-6-5-7-9-14/h5-9,11-13,15-16H,10H2,1-4H3,(H,19,23)(H,20,22)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2495 kcal/mol

Physical Properties
Molecular Weight: 318.417 g/mol	logS: -2.93925	SlogP: 1.70957	Reactive groups: 1

Topological Properties
Globularity: 0.13567	Sterimol/B1: 2.42441	Sterimol/B2: 2.80418	Sterimol/B3: 4.95934
Sterimol/B4: 8.71627	Sterimol/L: 13.6369

Surface and Volume Properties
Accessible surface: 584.981	Positive charged surface: 377.221	Negative charged surface: 207.76	Volume: 326.375
Hydrophobic surface: 422.438	Hydrophilic surface: 162.543

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.