MMsINC Database Search


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MMsINC code: MMs00094019

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

OC=1c2c(N(CCC)C(=O)C=1C(=O)NCc1ccccc1)cccc2

InChI:

InChI=1/C20H20N2O3/c1-2-12-22-16-11-7-6-10-15(16)18(23)17(20(22)25)19(24)21-13-14-8-4-3-5-9-14/h3-11,23H,2,12-13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9907 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.26232	SlogP: 3.2951	Reactive groups: 0

Topological Properties
Globularity: 0.0710837	Sterimol/B1: 2.3604	Sterimol/B2: 3.61682	Sterimol/B3: 4.44455
Sterimol/B4: 9.01801	Sterimol/L: 16.2815

Surface and Volume Properties
Accessible surface: 602.312	Positive charged surface: 358.098	Negative charged surface: 244.214	Volume: 328.375
Hydrophobic surface: 474.806	Hydrophilic surface: 127.506

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.