MMsINC Database Search


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MMsINC code: MMs01636105

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(N1CCCCCC1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C16H18N2O/c19-16(18-11-5-1-2-6-12-18)15-10-9-13-7-3-4-8-14(13)17-15/h3-4,7-10H,1-2,5-6,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8122 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.1224	SlogP: 3.251	Reactive groups: 0

Topological Properties
Globularity: 0.063907	Sterimol/B1: 3.21224	Sterimol/B2: 3.35171	Sterimol/B3: 3.46446
Sterimol/B4: 5.89806	Sterimol/L: 13.9006

Surface and Volume Properties
Accessible surface: 459.668	Positive charged surface: 299.735	Negative charged surface: 154.526	Volume: 257.125
Hydrophobic surface: 417.693	Hydrophilic surface: 41.975

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

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.