MMsINC Database Search


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MMsINC code: MMs00691791

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O=C1N(CCCC(=O)Nc2ccccc2CC)C(=O)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2755 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.69054	SlogP: 3.26387	Reactive groups: 0

Topological Properties
Globularity: 0.0478626	Sterimol/B1: 2.52565	Sterimol/B2: 3.70727	Sterimol/B3: 4.52874
Sterimol/B4: 7.35814	Sterimol/L: 18.2643

Surface and Volume Properties
Accessible surface: 608.263	Positive charged surface: 365.764	Negative charged surface: 242.499	Volume: 328.375
Hydrophobic surface: 483.145	Hydrophilic surface: 125.118

Pharmacophoric Properties
Hydrogen bond donors: 1	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.