MMsINC Database Search


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MMsINC code: MMs02011270

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O1CCCC1CNC(=O)C(=O)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C17H20N2O3/c1-11-15(13-7-3-4-8-14(13)19(11)2)16(20)17(21)18-10-12-6-5-9-22-12/h3-4,7-8,12H,5-6,9-10H2,1-2H3,(H,18,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3434 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.05468	SlogP: 2.32382	Reactive groups: 0

Topological Properties
Globularity: 0.0424476	Sterimol/B1: 2.17909	Sterimol/B2: 3.59696	Sterimol/B3: 3.65745
Sterimol/B4: 8.42108	Sterimol/L: 16.4293

Surface and Volume Properties
Accessible surface: 569.718	Positive charged surface: 383.994	Negative charged surface: 181.789	Volume: 295.75
Hydrophobic surface: 487.222	Hydrophilic surface: 82.496

Pharmacophoric Properties
Hydrogen bond donors: 1	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.