MMsINC Database Search


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MMsINC code: MMs00833592

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

o1c(ccc1COc1ccc(cc1)CC)C(=O)NCc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0391 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.9056	SlogP: 4.27877	Reactive groups: 0

Topological Properties
Globularity: 0.0497942	Sterimol/B1: 3.42786	Sterimol/B2: 3.80943	Sterimol/B3: 4.1112
Sterimol/B4: 8.82517	Sterimol/L: 17.4062

Surface and Volume Properties
Accessible surface: 659.904	Positive charged surface: 412.609	Negative charged surface: 247.295	Volume: 331.5
Hydrophobic surface: 549.174	Hydrophilic surface: 110.73

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.