MMsINC Database Search


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MMsINC code: MMs01882441

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C1N(CC(C1)c1[nH]c2c(n1)cccc2)c1cc(ccc1C)C

InChI:

InChI=1/C19H19N3O/c1-12-7-8-13(2)17(9-12)22-11-14(10-18(22)23)19-20-15-5-3-4-6-16(15)21-19/h3-9,14H,10-11H2,1-2H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2864 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.10158	SlogP: 3.70024	Reactive groups: 0

Topological Properties
Globularity: 0.0782081	Sterimol/B1: 2.19167	Sterimol/B2: 2.75745	Sterimol/B3: 5.06855
Sterimol/B4: 6.44056	Sterimol/L: 17.1619

Surface and Volume Properties
Accessible surface: 569.599	Positive charged surface: 336.379	Negative charged surface: 233.22	Volume: 302
Hydrophobic surface: 496.779	Hydrophilic surface: 72.82

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.