MMsINC Database Search


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MMsINC code: MMs02105514

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H19N3O/c23-19(17-14-20-18-9-5-4-8-16(17)18)22-12-10-21(11-13-22)15-6-2-1-3-7-15/h1-9,14,20H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.988 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -3.58551	SlogP: 3.1303	Reactive groups: 0

Topological Properties
Globularity: 0.117877	Sterimol/B1: 3.17602	Sterimol/B2: 4.13597	Sterimol/B3: 4.56447
Sterimol/B4: 6.27193	Sterimol/L: 16.1775

Surface and Volume Properties
Accessible surface: 549.131	Positive charged surface: 339.093	Negative charged surface: 205.749	Volume: 301.5
Hydrophobic surface: 465.592	Hydrophilic surface: 83.539

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.