MMsINC Database Search


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MMsINC code: MMs03256208

Type: Neutral
Formula: C₁₆H₂₁NO

SMILES:

Oc1c2nc(ccc2ccc1CCCCCC)C

InChI:

InChI=1/C16H21NO/c1-3-4-5-6-7-14-11-10-13-9-8-12(2)17-15(13)16(14)18/h8-11,18H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.798 kcal/mol

Physical Properties
Molecular Weight: 243.35 g/mol	logS: -4.66143	SlogP: 4.37159	Reactive groups: 0

Topological Properties
Globularity: 0.053037	Sterimol/B1: 2.33489	Sterimol/B2: 3.42903	Sterimol/B3: 4.58818
Sterimol/B4: 5.66343	Sterimol/L: 17.1047

Surface and Volume Properties
Accessible surface: 521.471	Positive charged surface: 364.359	Negative charged surface: 152.254	Volume: 264.875
Hydrophobic surface: 446.447	Hydrophilic surface: 75.024

Pharmacophoric Properties
Hydrogen bond donors: 1	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.