MMsINC Database Search


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MMsINC code: MMs02367637

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C1C=2CCCCC=2N2C(C1)c1[nH]c3c(c1CC2)cccc3

InChI:

InChI=1/C19H20N2O/c22-18-11-17-19-13(12-5-1-3-7-15(12)20-19)9-10-21(17)16-8-4-2-6-14(16)18/h1,3,5,7,17,20H,2,4,6,8-11H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9668 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -3.45576	SlogP: 3.96347	Reactive groups: 1

Topological Properties
Globularity: 0.0558426	Sterimol/B1: 2.82436	Sterimol/B2: 3.13375	Sterimol/B3: 3.61204
Sterimol/B4: 5.69277	Sterimol/L: 16.0098

Surface and Volume Properties
Accessible surface: 516.338	Positive charged surface: 351.952	Negative charged surface: 158.542	Volume: 290.125
Hydrophobic surface: 449.284	Hydrophilic surface: 67.054

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.