MMsINC Database Search


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MMsINC code: MMs01033122

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O1Cc2c(n(nc2)CC(=O)Nc2cc(OC)ccc2)-c2cc(ccc12)C

InChI:

InChI=1/C20H19N3O3/c1-13-6-7-18-17(8-13)20-14(12-26-18)10-21-23(20)11-19(24)22-15-4-3-5-16(9-15)25-2/h3-10H,11-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.996 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -4.80362	SlogP: 3.93102	Reactive groups: 0

Topological Properties
Globularity: 0.0841565	Sterimol/B1: 2.34423	Sterimol/B2: 3.31194	Sterimol/B3: 4.83629
Sterimol/B4: 9.5057	Sterimol/L: 17.0687

Surface and Volume Properties
Accessible surface: 598.751	Positive charged surface: 414.721	Negative charged surface: 184.03	Volume: 330.375
Hydrophobic surface: 503.709	Hydrophilic surface: 95.042

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.