MMsINC Database Search


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MMsINC code: MMs03160592

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(c1cc(ccc1)C)c1cc2cc([nH]c2cc1)C(=O)NCCCC

InChI:

InChI=1/C20H22N2O2/c1-3-4-10-21-20(23)19-13-15-12-17(8-9-18(15)22-19)24-16-7-5-6-14(2)11-16/h5-9,11-13,22H,3-4,10H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5257 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -5.27466	SlogP: 4.79852	Reactive groups: 0

Topological Properties
Globularity: 0.0271457	Sterimol/B1: 2.89114	Sterimol/B2: 3.8067	Sterimol/B3: 4.00675
Sterimol/B4: 4.57054	Sterimol/L: 21.762

Surface and Volume Properties
Accessible surface: 634.856	Positive charged surface: 398.166	Negative charged surface: 233.322	Volume: 329.125
Hydrophobic surface: 538.489	Hydrophilic surface: 96.367

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.