MMsINC Database Search


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MMsINC code: MMs00984413

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(N1CCCCC1)C(n1cccc1)Cc1ccccc1

InChI:

InChI=1/C18H22N2O/c21-18(20-13-5-2-6-14-20)17(19-11-7-8-12-19)15-16-9-3-1-4-10-16/h1,3-4,7-12,17H,2,5-6,13-15H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.53 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -2.37221	SlogP: 3.37987	Reactive groups: 0

Topological Properties
Globularity: 0.16219	Sterimol/B1: 3.27157	Sterimol/B2: 3.51228	Sterimol/B3: 4.85108
Sterimol/B4: 6.46139	Sterimol/L: 14.4127

Surface and Volume Properties
Accessible surface: 520.332	Positive charged surface: 348.562	Negative charged surface: 171.77	Volume: 295.875
Hydrophobic surface: 485.866	Hydrophilic surface: 34.466

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.