MMsINC Database Search


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MMsINC code: MMs02065096

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

O(CC(=O)NC1CCCCC1)c1c2c(ccc1)C(=O)NCC2

InChI:

InChI=1/C17H22N2O3/c20-16(19-12-5-2-1-3-6-12)11-22-15-8-4-7-14-13(15)9-10-18-17(14)21/h4,7-8,12H,1-3,5-6,9-11H2,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3994 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -3.40897	SlogP: 1.80017	Reactive groups: 0

Topological Properties
Globularity: 0.032314	Sterimol/B1: 2.53467	Sterimol/B2: 2.81493	Sterimol/B3: 3.65471
Sterimol/B4: 7.43727	Sterimol/L: 17.6938

Surface and Volume Properties
Accessible surface: 560.477	Positive charged surface: 412.052	Negative charged surface: 148.424	Volume: 295.75
Hydrophobic surface: 440.255	Hydrophilic surface: 120.222

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.