MMsINC Database Search


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MMsINC code: MMs01269894

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(N1CCCCC1C)c1nc2c(cc1)cccc2

InChI:

InChI=1/C16H18N2O/c1-12-6-4-5-11-18(12)16(19)15-10-9-13-7-2-3-8-14(13)17-15/h2-3,7-10,12H,4-6,11H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.346 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.24784	SlogP: 3.2494	Reactive groups: 0

Topological Properties
Globularity: 0.0507494	Sterimol/B1: 2.55291	Sterimol/B2: 2.74344	Sterimol/B3: 3.84737
Sterimol/B4: 6.30044	Sterimol/L: 14.182

Surface and Volume Properties
Accessible surface: 478.641	Positive charged surface: 315.118	Negative charged surface: 157.546	Volume: 255.625
Hydrophobic surface: 425.314	Hydrophilic surface: 53.327

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.