MMsINC Database Search


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MMsINC code: MMs00854120

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O1c2c(ccc3OCN(Cc23)Cc2ccc(cc2)C)C(=CC1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5096 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -5.11939	SlogP: 4.20222	Reactive groups: 0

Topological Properties
Globularity: 0.0522784	Sterimol/B1: 2.80893	Sterimol/B2: 4.03852	Sterimol/B3: 4.57872
Sterimol/B4: 5.89696	Sterimol/L: 18.0719

Surface and Volume Properties
Accessible surface: 574.829	Positive charged surface: 351.29	Negative charged surface: 223.539	Volume: 311.875
Hydrophobic surface: 482.568	Hydrophilic surface: 92.261

Pharmacophoric Properties
Hydrogen bond donors: 0	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.