MMsINC Database Search


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MMsINC code: MMs01557798

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O(C(C(=O)NCCC=1CCCCC=1)C)c1ccccc1C#N

InChI:

InChI=1/C18H22N2O2/c1-14(22-17-10-6-5-9-16(17)13-19)18(21)20-12-11-15-7-3-2-4-8-15/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9418 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -4.25332	SlogP: 3.33228	Reactive groups: 0

Topological Properties
Globularity: 0.0552371	Sterimol/B1: 2.2738	Sterimol/B2: 2.42325	Sterimol/B3: 5.40475
Sterimol/B4: 7.05561	Sterimol/L: 18.5399

Surface and Volume Properties
Accessible surface: 598.265	Positive charged surface: 391.41	Negative charged surface: 206.856	Volume: 306.75
Hydrophobic surface: 445.026	Hydrophilic surface: 153.239

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.