MMsINC Database Search


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MMsINC code: MMs00854351

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C1N(CC(C1)c1[nH]c2c(n1)cc(cc2)C)c1cc(ccc1)C

InChI:

InChI=1/C19H19N3O/c1-12-4-3-5-15(8-12)22-11-14(10-18(22)23)19-20-16-7-6-13(2)9-17(16)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)=66.7499 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.41503	SlogP: 3.70024	Reactive groups: 0

Topological Properties
Globularity: 0.0405439	Sterimol/B1: 3.44591	Sterimol/B2: 3.61877	Sterimol/B3: 4.09865
Sterimol/B4: 5.46504	Sterimol/L: 18.4762

Surface and Volume Properties
Accessible surface: 569.041	Positive charged surface: 345.078	Negative charged surface: 223.963	Volume: 305.25
Hydrophobic surface: 495.718	Hydrophilic surface: 73.323

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.