MMsINC Database Search


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MMsINC code: MMs01972296

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O(C(=O)C1N(C(=O)C)C(c2[nH]c3c(c2C1)cccc3)C)CC

InChI:

InChI=1/C17H20N2O3/c1-4-22-17(21)15-9-13-12-7-5-6-8-14(12)18-16(13)10(2)19(15)11(3)20/h5-8,10,15,18H,4,9H2,1-3H3/t10-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.506 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.12166	SlogP: 2.66067	Reactive groups: 0

Topological Properties
Globularity: 0.0554288	Sterimol/B1: 2.38981	Sterimol/B2: 3.53483	Sterimol/B3: 4.20253
Sterimol/B4: 6.43456	Sterimol/L: 16.2832

Surface and Volume Properties
Accessible surface: 518.945	Positive charged surface: 336.686	Negative charged surface: 177.3	Volume: 285.375
Hydrophobic surface: 405.232	Hydrophilic surface: 113.713

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.