MMsINC Database Search


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MMsINC code: MMs00789140

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O1c2cc(ccc2OC1)CNc1cc(ccc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H17N3O2/c1-2-7-18-17(6-1)23-21(24-18)15-4-3-5-16(11-15)22-12-14-8-9-19-20(10-14)26-13-25-19/h1-11,22H,12-13H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1415 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -6.0097	SlogP: 4.8371	Reactive groups: 0

Topological Properties
Globularity: 0.0302276	Sterimol/B1: 3.3892	Sterimol/B2: 3.59274	Sterimol/B3: 4.17784
Sterimol/B4: 7.34157	Sterimol/L: 19.8967

Surface and Volume Properties
Accessible surface: 622.22	Positive charged surface: 374.86	Negative charged surface: 247.36	Volume: 326.25
Hydrophobic surface: 511.464	Hydrophilic surface: 110.756

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.