MMsINC Database Search


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MMsINC code: MMs01919480

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C1c2c(CCC13N=NCC3c1ccccc1)cccc2

InChI:

InChI=1/C18H16N2O/c21-17-15-9-5-4-6-13(15)10-11-18(17)16(12-19-20-18)14-7-2-1-3-8-14/h1-9,16H,10-12H2/t16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.777 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -3.96762	SlogP: 3.80387	Reactive groups: 0

Topological Properties
Globularity: 0.422099	Sterimol/B1: 2.10025	Sterimol/B2: 3.58968	Sterimol/B3: 5.04544
Sterimol/B4: 7.18639	Sterimol/L: 11.427

Surface and Volume Properties
Accessible surface: 444.819	Positive charged surface: 267.774	Negative charged surface: 177.046	Volume: 268
Hydrophobic surface: 376.136	Hydrophilic surface: 68.683

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.