MMsINC Database Search


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MMsINC code: MMs02203763

Type: Neutral
Formula: C₂₀H₁₉N₃

SMILES:

n1ccccc1/C(=N/Nc1cccc(C)c1C)/c1ccccc1

InChI:

InChI=1/C20H19N3/c1-15-9-8-13-18(16(15)2)22-23-20(17-10-4-3-5-11-17)19-12-6-7-14-21-19/h3-14,22H,1-2H3/b23-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.749 kcal/mol

Physical Properties
Molecular Weight: 301.393 g/mol	logS: -4.60278	SlogP: 4.56294	Reactive groups: 0

Topological Properties
Globularity: 0.0290539	Sterimol/B1: 2.75145	Sterimol/B2: 3.25428	Sterimol/B3: 5.68095
Sterimol/B4: 6.53186	Sterimol/L: 15.5574

Surface and Volume Properties
Accessible surface: 562.137	Positive charged surface: 331.337	Negative charged surface: 230.801	Volume: 312.625
Hydrophobic surface: 537.865	Hydrophilic surface: 24.272

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.