MMsINC Database Search


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MMsINC code: MMs01743905

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C1N2C(C3C1CC=CC3)c1[nH]c3c(c1CCC2)cccc3

InChI:

InChI=1/C19H20N2O/c22-19-15-8-2-1-7-14(15)18-17-13(9-5-11-21(18)19)12-6-3-4-10-16(12)20-17/h1-4,6,10,14-15,18,20H,5,7-9,11H2/t14-,15+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1153 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -2.65363	SlogP: 3.67527	Reactive groups: 0

Topological Properties
Globularity: 0.123001	Sterimol/B1: 3.60466	Sterimol/B2: 4.09998	Sterimol/B3: 4.20006
Sterimol/B4: 6.3246	Sterimol/L: 14.3081

Surface and Volume Properties
Accessible surface: 500.258	Positive charged surface: 325.89	Negative charged surface: 168.805	Volume: 289.75
Hydrophobic surface: 424.322	Hydrophilic surface: 75.936

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.