MMsINC Database Search


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MMsINC code: MMs02914859

Type: Neutral
Formula: C₁₆H₂₃NO

SMILES:

O=C(NCCCCc1ccccc1)C1CCCC1

InChI:

InChI=1/C16H23NO/c18-16(15-11-4-5-12-15)17-13-7-6-10-14-8-2-1-3-9-14/h1-3,8-9,15H,4-7,10-13H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3007 kcal/mol

Physical Properties
Molecular Weight: 245.366 g/mol	logS: -3.64877	SlogP: 3.31567	Reactive groups: 0

Topological Properties
Globularity: 0.0435882	Sterimol/B1: 2.55543	Sterimol/B2: 3.40096	Sterimol/B3: 3.70278
Sterimol/B4: 4.21545	Sterimol/L: 18.1529

Surface and Volume Properties
Accessible surface: 542.364	Positive charged surface: 383.119	Negative charged surface: 159.246	Volume: 272.125
Hydrophobic surface: 503.468	Hydrophilic surface: 38.896

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.