MMsINC Database Search


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MMsINC code: MMs01462312

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O=C1N(CCCC(=O)Nc2cc(ccc2)CC)C(=O)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9302 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -5.00399	SlogP: 3.26387	Reactive groups: 0

Topological Properties
Globularity: 0.039359	Sterimol/B1: 3.59187	Sterimol/B2: 3.95418	Sterimol/B3: 4.26444
Sterimol/B4: 5.237	Sterimol/L: 20.4459

Surface and Volume Properties
Accessible surface: 628.436	Positive charged surface: 383.051	Negative charged surface: 245.385	Volume: 327.5
Hydrophobic surface: 485.196	Hydrophilic surface: 143.24

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.