MMsINC Database Search


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MMsINC code: MMs02023484

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=C(C(=O)NCCCc1ccccc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C20H20N2O2/c1-14-18(16-11-5-6-12-17(16)22-14)19(23)20(24)21-13-7-10-15-8-3-2-4-9-15/h2-6,8-9,11-12,22H,7,10,13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0011 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.49679	SlogP: 3.40799	Reactive groups: 0

Topological Properties
Globularity: 0.0276219	Sterimol/B1: 2.17559	Sterimol/B2: 3.57456	Sterimol/B3: 3.58353
Sterimol/B4: 8.43965	Sterimol/L: 19.1729

Surface and Volume Properties
Accessible surface: 615.341	Positive charged surface: 358.086	Negative charged surface: 252.973	Volume: 323.25
Hydrophobic surface: 516.706	Hydrophilic surface: 98.635

Pharmacophoric Properties
Hydrogen bond donors: 2	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.