MMsINC Database Search


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MMsINC code: MMs01459105

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(C(=O)c1c2CCCc2nc2c1cccc2)CC(=O)NC1CCCC1

InChI:

InChI=1/C20H22N2O3/c23-18(21-13-6-1-2-7-13)12-25-20(24)19-14-8-3-4-10-16(14)22-17-11-5-9-15(17)19/h3-4,8,10,13H,1-2,5-7,9,11-12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0987 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.05723	SlogP: 2.93904	Reactive groups: 0

Topological Properties
Globularity: 0.0432092	Sterimol/B1: 2.55146	Sterimol/B2: 3.6952	Sterimol/B3: 3.83266
Sterimol/B4: 9.39817	Sterimol/L: 16.8064

Surface and Volume Properties
Accessible surface: 625.351	Positive charged surface: 413.729	Negative charged surface: 206.087	Volume: 330.125
Hydrophobic surface: 533.261	Hydrophilic surface: 92.09

Pharmacophoric Properties
Hydrogen bond donors: 1	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.