MMsINC Database Search


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MMsINC code: MMs01179798

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(N(Cc1cccnc1)c1ccccc1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C22H17N3O/c26-22(21-13-12-18-8-4-5-11-20(18)24-21)25(19-9-2-1-3-10-19)16-17-7-6-14-23-15-17/h1-15H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.606 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -4.5001	SlogP: 4.7432	Reactive groups: 0

Topological Properties
Globularity: 0.0841934	Sterimol/B1: 3.28812	Sterimol/B2: 3.96981	Sterimol/B3: 4.0269
Sterimol/B4: 6.91853	Sterimol/L: 16.1495

Surface and Volume Properties
Accessible surface: 556.461	Positive charged surface: 323.959	Negative charged surface: 227.012	Volume: 328.5
Hydrophobic surface: 500.881	Hydrophilic surface: 55.58

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.