MMsINC Database Search


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MMsINC code: MMs03280074

Type: Neutral
Formula: C₁₈H₁₉N₃

SMILES:

n1nn(c2c1cccc2)C(\C=C\c1ccc(cc1)C)CC

InChI:

InChI=1/C18H19N3/c1-3-16(13-12-15-10-8-14(2)9-11-15)21-18-7-5-4-6-17(18)19-20-21/h4-13,16H,3H2,1-2H3/b13-12+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7975 kcal/mol

Physical Properties
Molecular Weight: 277.371 g/mol	logS: -4.32729	SlogP: 4.49972	Reactive groups: 0

Topological Properties
Globularity: 0.117856	Sterimol/B1: 2.51717	Sterimol/B2: 3.57774	Sterimol/B3: 4.6053
Sterimol/B4: 7.96152	Sterimol/L: 16.0457

Surface and Volume Properties
Accessible surface: 552.307	Positive charged surface: 309.322	Negative charged surface: 242.985	Volume: 292
Hydrophobic surface: 473.964	Hydrophilic surface: 78.343

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.