MMsINC Database Search


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MMsINC code: MMs03369385

Type: Neutral
Formula: C₁₆H₂₃NO

SMILES:

O=C(NC1CC(CCC1)C)CCc1ccccc1

InChI:

InChI=1/C16H23NO/c1-13-6-5-9-15(12-13)17-16(18)11-10-14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H,17,18)/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3987 kcal/mol

Physical Properties
Molecular Weight: 245.366 g/mol	logS: -3.46076	SlogP: 3.31407	Reactive groups: 0

Topological Properties
Globularity: 0.0428434	Sterimol/B1: 2.49488	Sterimol/B2: 2.62287	Sterimol/B3: 3.75408
Sterimol/B4: 5.92874	Sterimol/L: 17.1086

Surface and Volume Properties
Accessible surface: 524.174	Positive charged surface: 369.982	Negative charged surface: 154.192	Volume: 270.25
Hydrophobic surface: 461.45	Hydrophilic surface: 62.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.