MMsINC Database Search


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MMsINC code: MMs02693168

Type: Neutral
Formula: C₁₆H₂₃NO

SMILES:

O=C(NC1CCCCCC1)c1cc(cc(c1)C)C

InChI:

InChI=1/C16H23NO/c1-12-9-13(2)11-14(10-12)16(18)17-15-7-5-3-4-6-8-15/h9-11,15H,3-8H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.417 kcal/mol

Physical Properties
Molecular Weight: 245.366 g/mol	logS: -4.46521	SlogP: 3.75604	Reactive groups: 0

Topological Properties
Globularity: 0.0539669	Sterimol/B1: 2.01528	Sterimol/B2: 3.06597	Sterimol/B3: 3.92097
Sterimol/B4: 7.07716	Sterimol/L: 14.9958

Surface and Volume Properties
Accessible surface: 511.259	Positive charged surface: 349.016	Negative charged surface: 162.243	Volume: 268.25
Hydrophobic surface: 478.179	Hydrophilic surface: 33.08

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.