MMsINC Database Search


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MMsINC code: MMs00178440

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NC1CCCC1)c1ccc(cc1)C

InChI:

InChI=1/C17H22N2O2/c1-12-6-8-15(9-7-12)19-11-13(10-16(19)20)17(21)18-14-4-2-3-5-14/h6-9,13-14H,2-5,10-11H2,1H3,(H,18,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4824 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -2.87063	SlogP: 2.40672	Reactive groups: 0

Topological Properties
Globularity: 0.0356702	Sterimol/B1: 3.23528	Sterimol/B2: 3.37437	Sterimol/B3: 3.70715
Sterimol/B4: 4.76993	Sterimol/L: 17.9374

Surface and Volume Properties
Accessible surface: 551.695	Positive charged surface: 368.99	Negative charged surface: 182.705	Volume: 291
Hydrophobic surface: 479.255	Hydrophilic surface: 72.44

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