MMsINC Database Search


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MMsINC code: MMs03160134

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O(c1cc2cc([nH]c2cc1)C(=O)N1CCCCC1)c1ccccc1

InChI:

InChI=1/C20H20N2O2/c23-20(22-11-5-2-6-12-22)19-14-15-13-17(9-10-18(15)21-19)24-16-7-3-1-4-8-16/h1,3-4,7-10,13-14,21H,2,5-6,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7221 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.4047	SlogP: 4.5863	Reactive groups: 0

Topological Properties
Globularity: 0.043785	Sterimol/B1: 2.85674	Sterimol/B2: 3.39428	Sterimol/B3: 4.16782
Sterimol/B4: 5.04966	Sterimol/L: 18.5197

Surface and Volume Properties
Accessible surface: 581.251	Positive charged surface: 366.703	Negative charged surface: 209.871	Volume: 316.625
Hydrophobic surface: 530.565	Hydrophilic surface: 50.686

Pharmacophoric Properties
Hydrogen bond donors: 1	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.