MMsINC Database Search


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MMsINC code: MMs00872371

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

OC1(c2c(N(CCCC)C1=O)cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H20N2O2/c1-2-3-12-22-18-11-7-5-9-15(18)20(24,19(22)23)16-13-21-17-10-6-4-8-14(16)17/h4-11,13,21,24H,2-3,12H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7738 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.50284	SlogP: 3.862	Reactive groups: 0

Topological Properties
Globularity: 0.272408	Sterimol/B1: 3.81353	Sterimol/B2: 4.24839	Sterimol/B3: 4.69202
Sterimol/B4: 7.34957	Sterimol/L: 13.3172

Surface and Volume Properties
Accessible surface: 546.022	Positive charged surface: 330.663	Negative charged surface: 212.763	Volume: 316.75
Hydrophobic surface: 415.67	Hydrophilic surface: 130.352

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.