MMsINC Database Search


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MMsINC code: MMs00083875

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O1C(CN(CC1C)C(=O)c1c-2c(ccc1)C(=O)c1c-2cccc1)C

InChI:

InChI=1/C20H19NO3/c1-12-10-21(11-13(2)24-12)20(23)17-9-5-8-16-18(17)14-6-3-4-7-15(14)19(16)22/h3-9,12-13H,10-11H2,1-2H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.735 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -5.22461	SlogP: 3.1474	Reactive groups: 0

Topological Properties
Globularity: 0.161829	Sterimol/B1: 2.69643	Sterimol/B2: 3.55683	Sterimol/B3: 4.66779
Sterimol/B4: 8.5308	Sterimol/L: 12.9289

Surface and Volume Properties
Accessible surface: 530.185	Positive charged surface: 323.498	Negative charged surface: 198.116	Volume: 310.5
Hydrophobic surface: 412.966	Hydrophilic surface: 117.219

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.