MMsINC Database Search


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MMsINC code: MMs00116442

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

OC=1c2c(N(CC=C)C(=O)C=1C(=O)Nc1ccc(cc1C)C)cccc2

InChI:

InChI=1/C21H20N2O3/c1-4-11-23-17-8-6-5-7-15(17)19(24)18(21(23)26)20(25)22-16-10-9-13(2)12-14(16)3/h4-10,12,24H,1,11H2,2-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7511 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -4.91992	SlogP: 3.74384	Reactive groups: 0

Topological Properties
Globularity: 0.0247639	Sterimol/B1: 2.54058	Sterimol/B2: 3.50717	Sterimol/B3: 4.79969
Sterimol/B4: 6.66408	Sterimol/L: 16.964

Surface and Volume Properties
Accessible surface: 598.245	Positive charged surface: 349.345	Negative charged surface: 248.9	Volume: 340
Hydrophobic surface: 465.733	Hydrophilic surface: 132.512

Pharmacophoric Properties
Hydrogen bond donors: 2	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.