MMsINC Database Search


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MMsINC code: MMs00403775

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C1N(CC(C1)c1[nH]c2c(n1)cccc2)CCc1ccccc1

InChI:

InChI=1/C19H19N3O/c23-18-12-15(19-20-16-8-4-5-9-17(16)21-19)13-22(18)11-10-14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.823 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -3.4727	SlogP: 3.12147	Reactive groups: 0

Topological Properties
Globularity: 0.0618488	Sterimol/B1: 3.27181	Sterimol/B2: 3.72715	Sterimol/B3: 3.98793
Sterimol/B4: 6.15584	Sterimol/L: 18.3626

Surface and Volume Properties
Accessible surface: 579.638	Positive charged surface: 347.299	Negative charged surface: 232.339	Volume: 305.625
Hydrophobic surface: 502.292	Hydrophilic surface: 77.346

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.