MMsINC Database Search


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MMsINC code: MMs00179652

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(C)c1cc(OC)ccc1C1n2nc(cc2-c2c(N1)c(ccc2)C)C

InChI:

InChI=1/C20H21N3O2/c1-12-6-5-7-15-17-10-13(2)22-23(17)20(21-19(12)15)16-9-8-14(24-3)11-18(16)25-4/h5-11,20-21H,1-4H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.094 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.27866	SlogP: 4.25204	Reactive groups: 0

Topological Properties
Globularity: 0.408155	Sterimol/B1: 2.52911	Sterimol/B2: 4.85709	Sterimol/B3: 4.96353
Sterimol/B4: 9.1911	Sterimol/L: 12.4374

Surface and Volume Properties
Accessible surface: 586.519	Positive charged surface: 412.975	Negative charged surface: 173.544	Volume: 330.625
Hydrophobic surface: 535.402	Hydrophilic surface: 51.117

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.