MMsINC Database Search


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MMsINC code: MMs00879975

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O1CCc2c(cccc2)C1CNC(=O)C(=O)NC(CC)C

InChI:

InChI=1/C16H22N2O3/c1-3-11(2)18-16(20)15(19)17-10-14-13-7-5-4-6-12(13)8-9-21-14/h4-7,11,14H,3,8-10H2,1-2H3,(H,17,19)(H,18,20)/t11-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9087 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -2.88628	SlogP: 1.42677	Reactive groups: 0

Topological Properties
Globularity: 0.0309929	Sterimol/B1: 2.5182	Sterimol/B2: 3.31827	Sterimol/B3: 4.12268
Sterimol/B4: 6.61096	Sterimol/L: 16.9138

Surface and Volume Properties
Accessible surface: 561.94	Positive charged surface: 383.158	Negative charged surface: 178.781	Volume: 291.375
Hydrophobic surface: 425.554	Hydrophilic surface: 136.386

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.