MMsINC Database Search


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MMsINC code: MMs00116206

Type: Neutral
Formula: C₁₆H₂₃NO

SMILES:

O=C(NC1CCCCC1)C(CC)c1ccccc1

InChI:

InChI=1/C16H23NO/c1-2-15(13-9-5-3-6-10-13)16(18)17-14-11-7-4-8-12-14/h3,5-6,9-10,14-15H,2,4,7-8,11-12H2,1H3,(H,17,18)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8341 kcal/mol

Physical Properties
Molecular Weight: 245.366 g/mol	logS: -3.78061	SlogP: 3.6291	Reactive groups: 0

Topological Properties
Globularity: 0.0950989	Sterimol/B1: 2.38436	Sterimol/B2: 3.4316	Sterimol/B3: 4.20016
Sterimol/B4: 6.77418	Sterimol/L: 14.5783

Surface and Volume Properties
Accessible surface: 505.788	Positive charged surface: 356.736	Negative charged surface: 149.052	Volume: 266.875
Hydrophobic surface: 457.108	Hydrophilic surface: 48.68

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

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.