MMsINC Database Search


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MMsINC code: MMs00916825

Type: Neutral
Formula: C₂₂H₁₇N₃

SMILES:

[nH]1cc(c2c1cccc2)C(c1cccnc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H17N3/c1-3-9-20-16(7-1)18(13-24-20)22(15-6-5-11-23-12-15)19-14-25-21-10-4-2-8-17(19)21/h1-14,22,24-25H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.53 kcal/mol

Physical Properties
Molecular Weight: 323.399 g/mol	logS: -4.15193	SlogP: 5.2244	Reactive groups: 0

Topological Properties
Globularity: 0.308111	Sterimol/B1: 2.21998	Sterimol/B2: 2.84404	Sterimol/B3: 5.59457
Sterimol/B4: 9.57815	Sterimol/L: 13.7711

Surface and Volume Properties
Accessible surface: 565.987	Positive charged surface: 319.303	Negative charged surface: 236.792	Volume: 321.625
Hydrophobic surface: 472.455	Hydrophilic surface: 93.532

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.