MMsINC Database Search


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MMsINC code: MMs00123652

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C(=O)c1c2c(n(c1)CC(=O)Nc1cccc(C)c1C)cccc2)C

InChI:

InChI=1/C20H20N2O3/c1-13-7-6-9-17(14(13)2)21-19(23)12-22-11-16(20(24)25-3)15-8-4-5-10-18(15)22/h4-11H,12H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6105 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.58134	SlogP: 3.94984	Reactive groups: 0

Topological Properties
Globularity: 0.0834139	Sterimol/B1: 3.66712	Sterimol/B2: 4.3356	Sterimol/B3: 5.39616
Sterimol/B4: 6.30094	Sterimol/L: 17.1183

Surface and Volume Properties
Accessible surface: 607.396	Positive charged surface: 384.299	Negative charged surface: 218.098	Volume: 331
Hydrophobic surface: 532.582	Hydrophilic surface: 74.814

Pharmacophoric Properties
Hydrogen bond donors: 1	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.