MMsINC Database Search


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MMsINC code: MMs02522542

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O1CCCC1C(NC(=O)c1c(noc1C)-c1ccccc1)C

InChI:

InChI=1/C17H20N2O3/c1-11(14-9-6-10-21-14)18-17(20)15-12(2)22-19-16(15)13-7-4-3-5-8-13/h3-5,7-8,11,14H,6,9-10H2,1-2H3,(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)=74.3936 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.90816	SlogP: 2.94732	Reactive groups: 0

Topological Properties
Globularity: 0.1759	Sterimol/B1: 2.4558	Sterimol/B2: 3.50445	Sterimol/B3: 4.38695
Sterimol/B4: 9.2632	Sterimol/L: 12.6401

Surface and Volume Properties
Accessible surface: 520.135	Positive charged surface: 316.265	Negative charged surface: 203.87	Volume: 293.875
Hydrophobic surface: 438.726	Hydrophilic surface: 81.409

Pharmacophoric Properties
Hydrogen bond donors: 1	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.