MMsINC Database Search


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MMsINC code: MMs01179692

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

o1cccc1C(=O)N(Cc1ccncc1)CCCc1ccccc1

InChI:

InChI=1/C20H20N2O2/c23-20(19-9-5-15-24-19)22(16-18-10-12-21-13-11-18)14-4-8-17-6-2-1-3-7-17/h1-3,5-7,9-13,15H,4,8,14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3676 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -3.71749	SlogP: 4.21617	Reactive groups: 0

Topological Properties
Globularity: 0.0767391	Sterimol/B1: 3.01495	Sterimol/B2: 3.53487	Sterimol/B3: 4.15346
Sterimol/B4: 8.16682	Sterimol/L: 16.4532

Surface and Volume Properties
Accessible surface: 575.685	Positive charged surface: 359.574	Negative charged surface: 216.112	Volume: 324
Hydrophobic surface: 527.653	Hydrophilic surface: 48.032

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.