MMsINC Database Search


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MMsINC code: MMs01931628

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C1N(CC(C1)c1[nH]c2c(n1)cccc2)c1c(cccc1C)C

InChI:

InChI=1/C19H19N3O/c1-12-6-5-7-13(2)18(12)22-11-14(10-17(22)23)19-20-15-8-3-4-9-16(15)21-19/h3-9,14H,10-11H2,1-2H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4517 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -3.78813	SlogP: 3.70024	Reactive groups: 0

Topological Properties
Globularity: 0.0857781	Sterimol/B1: 2.39459	Sterimol/B2: 3.35223	Sterimol/B3: 4.43111
Sterimol/B4: 7.00164	Sterimol/L: 16.4903

Surface and Volume Properties
Accessible surface: 557.442	Positive charged surface: 319.824	Negative charged surface: 237.617	Volume: 304.5
Hydrophobic surface: 487.792	Hydrophilic surface: 69.65

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.