MMsINC Database Search


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MMsINC code: MMs00594173

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O=C(Nc1cc2ncn(c2cc1)-c1ccc(cc1)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.336 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -5.96636	SlogP: 4.58622	Reactive groups: 0

Topological Properties
Globularity: 0.0169372	Sterimol/B1: 2.45165	Sterimol/B2: 2.89077	Sterimol/B3: 3.51447
Sterimol/B4: 5.72556	Sterimol/L: 20.1472

Surface and Volume Properties
Accessible surface: 597.821	Positive charged surface: 335.172	Negative charged surface: 262.649	Volume: 324
Hydrophobic surface: 533.996	Hydrophilic surface: 63.825

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.