MMsINC Database Search


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MMsINC code: MMs03151497

Type: Neutral
Formula: C₁₆H₂₁NO₂

SMILES:

OC1N(C2CCCC(C)C2C)C(=O)c2c1cccc2

InChI:

InChI=1/C16H21NO2/c1-10-6-5-9-14(11(10)2)17-15(18)12-7-3-4-8-13(12)16(17)19/h3-4,7-8,10-11,14-15,18H,5-6,9H2,1-2H3/t10-,11-,14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4843 kcal/mol

Physical Properties
Molecular Weight: 259.349 g/mol	logS: -3.41374	SlogP: 3.0535	Reactive groups: 0

Topological Properties
Globularity: 0.133796	Sterimol/B1: 2.78688	Sterimol/B2: 3.45365	Sterimol/B3: 4.12927
Sterimol/B4: 5.0819	Sterimol/L: 13.8487

Surface and Volume Properties
Accessible surface: 469.871	Positive charged surface: 312.121	Negative charged surface: 157.75	Volume: 264
Hydrophobic surface: 378.689	Hydrophilic surface: 91.182

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.