MMsINC Database Search


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MMsINC code: MMs03296377

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O1CCCC1CNC(=O)c1[nH]cc(c1)C(=O)CC(C)C

InChI:

InChI=1/C15H22N2O3/c1-10(2)6-14(18)11-7-13(16-8-11)15(19)17-9-12-4-3-5-20-12/h7-8,10,12,16H,3-6,9H2,1-2H3,(H,17,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1953 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -2.36665	SlogP: 2.1523	Reactive groups: 0

Topological Properties
Globularity: 0.0211011	Sterimol/B1: 2.51579	Sterimol/B2: 2.99378	Sterimol/B3: 3.55388
Sterimol/B4: 4.80264	Sterimol/L: 19.0058

Surface and Volume Properties
Accessible surface: 558.918	Positive charged surface: 390.909	Negative charged surface: 168.008	Volume: 282.5
Hydrophobic surface: 390.032	Hydrophilic surface: 168.886

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