MMsINC Database Search


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MMsINC code: MMs00397220

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O1CCCC1CNCC(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H24N2O2/c23-19(15-21-14-18-12-7-13-24-18)22-20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18,20-21H,7,12-15H2,(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6416 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -3.76087	SlogP: 2.7563	Reactive groups: 0

Topological Properties
Globularity: 0.0828708	Sterimol/B1: 2.47985	Sterimol/B2: 3.50434	Sterimol/B3: 4.2885
Sterimol/B4: 8.89946	Sterimol/L: 17.355

Surface and Volume Properties
Accessible surface: 634.762	Positive charged surface: 420.511	Negative charged surface: 214.25	Volume: 334.75
Hydrophobic surface: 570.598	Hydrophilic surface: 64.164

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.