MMsINC Database Search


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MMsINC code: MMs01123543

Type: Neutral
Formula: C₁₆H₂₄N₂O₃

SMILES:

o1cc(cc1)C(=O)N1CCCCC1C(=O)NCCC(C)C

InChI:

InChI=1/C16H24N2O3/c1-12(2)6-8-17-15(19)14-5-3-4-9-18(14)16(20)13-7-10-21-11-13/h7,10-12,14H,3-6,8-9H2,1-2H3,(H,17,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3729 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -3.50981	SlogP: 2.4366	Reactive groups: 0

Topological Properties
Globularity: 0.0762691	Sterimol/B1: 2.71228	Sterimol/B2: 4.27496	Sterimol/B3: 5.4397
Sterimol/B4: 6.21596	Sterimol/L: 15.0637

Surface and Volume Properties
Accessible surface: 557.659	Positive charged surface: 370.584	Negative charged surface: 187.074	Volume: 294.125
Hydrophobic surface: 456.441	Hydrophilic surface: 101.218

Pharmacophoric Properties
Hydrogen bond donors: 1	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.