MMsINC Database Search


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MMsINC code: MMs01056005

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(C)c1cc2[nH]c(C(O)=O)c(c2cc1)CNCCCc1ccccc1

InChI:

InChI=1/C20H22N2O3/c1-25-15-9-10-16-17(19(20(23)24)22-18(16)12-15)13-21-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,21-22H,5,8,11,13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6936 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.61912	SlogP: 3.86347	Reactive groups: 0

Topological Properties
Globularity: 0.0568186	Sterimol/B1: 2.02951	Sterimol/B2: 3.13143	Sterimol/B3: 3.95583
Sterimol/B4: 10.1816	Sterimol/L: 18.0581

Surface and Volume Properties
Accessible surface: 640.554	Positive charged surface: 422.817	Negative charged surface: 212.608	Volume: 334.875
Hydrophobic surface: 497.118	Hydrophilic surface: 143.436

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.