MMsINC Database Search


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MMsINC code: MMs02891052

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)c1[nH]c2c(c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.857 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -3.73843	SlogP: 3.1303	Reactive groups: 0

Topological Properties
Globularity: 0.063734	Sterimol/B1: 2.60667	Sterimol/B2: 3.27184	Sterimol/B3: 4.52949
Sterimol/B4: 6.44089	Sterimol/L: 16.9429

Surface and Volume Properties
Accessible surface: 550.313	Positive charged surface: 331.797	Negative charged surface: 212.533	Volume: 302.25
Hydrophobic surface: 489.849	Hydrophilic surface: 60.464

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.