MMsINC Database Search


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MMsINC code: MMs01030395

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

OC(=O)c1n(c2c(cccc2)c1CNCCCc1ccccc1)CC

InChI:

InChI=1/C21H24N2O2/c1-2-23-19-13-7-6-12-17(19)18(20(23)21(24)25)15-22-14-8-11-16-9-4-3-5-10-16/h3-7,9-10,12-13,22H,2,8,11,14-15H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1926 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -3.78996	SlogP: 4.61457	Reactive groups: 0

Topological Properties
Globularity: 0.0613016	Sterimol/B1: 3.51113	Sterimol/B2: 3.85987	Sterimol/B3: 3.90542
Sterimol/B4: 7.76142	Sterimol/L: 17.9595

Surface and Volume Properties
Accessible surface: 634.855	Positive charged surface: 407.333	Negative charged surface: 222.389	Volume: 348.25
Hydrophobic surface: 517.982	Hydrophilic surface: 116.873

Pharmacophoric Properties
Hydrogen bond donors: 3	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.