MMsINC Database Search


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MMsINC code: MMs02048730

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

Oc1cc(Nc2nc(c3cc(ccc3n2)C)-c2ccccc2)ccc1

InChI:

InChI=1/C21H17N3O/c1-14-10-11-19-18(12-14)20(15-6-3-2-4-7-15)24-21(23-19)22-16-8-5-9-17(25)13-16/h2-13,25H,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5278 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -6.86363	SlogP: 5.05442	Reactive groups: 0

Topological Properties
Globularity: 0.0432753	Sterimol/B1: 2.20788	Sterimol/B2: 2.34177	Sterimol/B3: 3.95758
Sterimol/B4: 9.28533	Sterimol/L: 15.9929

Surface and Volume Properties
Accessible surface: 584.04	Positive charged surface: 340.43	Negative charged surface: 235.847	Volume: 322.125
Hydrophobic surface: 481.764	Hydrophilic surface: 102.276

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.