MMsINC Database Search


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MMsINC code: MMs01082306

Type: Neutral
Formula: C₁₆H₂₃NO

SMILES:

O=C(NC1CCCCCC1)CCc1ccccc1

InChI:

InChI=1/C16H23NO/c18-16(13-12-14-8-4-3-5-9-14)17-15-10-6-1-2-7-11-15/h3-5,8-9,15H,1-2,6-7,10-13H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2913 kcal/mol

Physical Properties
Molecular Weight: 245.366 g/mol	logS: -3.46076	SlogP: 3.45817	Reactive groups: 0

Topological Properties
Globularity: 0.0467496	Sterimol/B1: 2.61354	Sterimol/B2: 3.81961	Sterimol/B3: 3.86366
Sterimol/B4: 3.95397	Sterimol/L: 16.8244

Surface and Volume Properties
Accessible surface: 516.28	Positive charged surface: 353.503	Negative charged surface: 162.776	Volume: 266.125
Hydrophobic surface: 477.189	Hydrophilic surface: 39.091

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.