MMsINC Database Search


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MMsINC code: MMs01371614

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(CC(=O)NC1(CCCCC1)C#N)c1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C22H24N2O2/c1-17-5-7-18(8-6-17)19-9-11-20(12-10-19)26-15-21(25)24-22(16-23)13-3-2-4-14-22/h5-12H,2-4,13-15H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.28 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -6.35664	SlogP: 4.3835	Reactive groups: 0

Topological Properties
Globularity: 0.0171765	Sterimol/B1: 3.05786	Sterimol/B2: 3.32193	Sterimol/B3: 4.72049
Sterimol/B4: 4.92812	Sterimol/L: 21.612

Surface and Volume Properties
Accessible surface: 653.469	Positive charged surface: 379.854	Negative charged surface: 262.994	Volume: 354.125
Hydrophobic surface: 558.382	Hydrophilic surface: 95.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.