MMsINC Database Search


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MMsINC code: MMs00068448

Type: Neutral
Formula: C₁₉H₁₉N₃

SMILES:

n1c(c2cc(ccc2nc1N1CCCC1)C)-c1ccccc1

InChI:

InChI=1/C19H19N3/c1-14-9-10-17-16(13-14)18(15-7-3-2-4-8-15)21-19(20-17)22-11-5-6-12-22/h2-4,7-10,13H,5-6,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.539 kcal/mol

Physical Properties
Molecular Weight: 289.382 g/mol	logS: -6.08505	SlogP: 4.20542	Reactive groups: 0

Topological Properties
Globularity: 0.0495482	Sterimol/B1: 2.36377	Sterimol/B2: 2.98363	Sterimol/B3: 3.8405
Sterimol/B4: 9.18724	Sterimol/L: 13.6852

Surface and Volume Properties
Accessible surface: 545.073	Positive charged surface: 354.982	Negative charged surface: 183.133	Volume: 297
Hydrophobic surface: 498.556	Hydrophilic surface: 46.517

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.