MMsINC Database Search


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MMsINC code: MMs01563354

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(C(=O)c1ccc(cc1)C(=O)Nc1ccc(N2CCCCC2)cc1)C

InChI:

InChI=1/C20H22N2O3/c1-25-20(24)16-7-5-15(6-8-16)19(23)21-17-9-11-18(12-10-17)22-13-3-2-4-14-22/h5-12H,2-4,13-14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.887 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.41816	SlogP: 3.7158	Reactive groups: 0

Topological Properties
Globularity: 0.017193	Sterimol/B1: 2.6653	Sterimol/B2: 2.81331	Sterimol/B3: 3.63583
Sterimol/B4: 5.08962	Sterimol/L: 21.2974

Surface and Volume Properties
Accessible surface: 608.431	Positive charged surface: 420.015	Negative charged surface: 188.415	Volume: 333
Hydrophobic surface: 519.954	Hydrophilic surface: 88.477

Pharmacophoric Properties
Hydrogen bond donors: 1	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.