MMsINC Database Search


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MMsINC code: MMs03624859

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

OC1CCCCC1NC(Cc1c2c([nH]c1)cccc2)C(O)=O

InChI:

InChI=1/C17H22N2O3/c20-16-8-4-3-7-14(16)19-15(17(21)22)9-11-10-18-13-6-2-1-5-12(11)13/h1-2,5-6,10,14-16,18-20H,3-4,7-9H2,(H,21,22)/t14-,15+,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5072 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -2.22597	SlogP: 2.05667	Reactive groups: 0

Topological Properties
Globularity: 0.283003	Sterimol/B1: 2.41372	Sterimol/B2: 3.16678	Sterimol/B3: 5.95902
Sterimol/B4: 8.52848	Sterimol/L: 11.6326

Surface and Volume Properties
Accessible surface: 519.552	Positive charged surface: 361.891	Negative charged surface: 154.865	Volume: 299.25
Hydrophobic surface: 360.081	Hydrophilic surface: 159.471

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.