MMsINC Database Search


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MMsINC code: MMs03382091

Type: Neutral
Formula: C₂₂H₁₉N₃

SMILES:

n1nn(c2c1cccc2)C=C(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C22H19N3/c1-3-9-18(10-4-1)15-20(16-19-11-5-2-6-12-19)17-25-22-14-8-7-13-21(22)23-24-25/h1-14,17H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.904 kcal/mol

Physical Properties
Molecular Weight: 325.415 g/mol	logS: -4.99157	SlogP: 4.75754	Reactive groups: 0

Topological Properties
Globularity: 0.112874	Sterimol/B1: 2.4265	Sterimol/B2: 3.10174	Sterimol/B3: 4.28513
Sterimol/B4: 10.3852	Sterimol/L: 14.6063

Surface and Volume Properties
Accessible surface: 581.409	Positive charged surface: 304.227	Negative charged surface: 277.182	Volume: 333.375
Hydrophobic surface: 544.259	Hydrophilic surface: 37.15

Pharmacophoric Properties
Hydrogen bond donors: 0	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.