MMsINC Database Search


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MMsINC code: MMs01088975

Type: Neutral
Formula: C₁₉H₁₆N₂

SMILES:

n1c2c(ccc1C1=Cc3c(NC1C)cccc3)cccc2

InChI:

InChI=1/C19H16N2/c1-13-16(12-15-7-3-5-9-18(15)20-13)19-11-10-14-6-2-4-8-17(14)21-19/h2-13,20H,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.558 kcal/mol

Physical Properties
Molecular Weight: 272.351 g/mol	logS: -4.65572	SlogP: 4.5894	Reactive groups: 0

Topological Properties
Globularity: 0.0288333	Sterimol/B1: 2.03412	Sterimol/B2: 2.52502	Sterimol/B3: 4.06073
Sterimol/B4: 6.43712	Sterimol/L: 16.4648

Surface and Volume Properties
Accessible surface: 512.627	Positive charged surface: 295.377	Negative charged surface: 212.07	Volume: 280.375
Hydrophobic surface: 452.871	Hydrophilic surface: 59.756

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.