MMsINC Database Search


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MMsINC code: MMs00623286

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

o1c2c(cccc2)c(C)c1C(=O)N1CC(CCC1)C

InChI:

InChI=1/C16H19NO2/c1-11-6-5-9-17(10-11)16(18)15-12(2)13-7-3-4-8-14(13)19-15/h3-4,7-8,11H,5-6,9-10H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.907 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -4.13966	SlogP: 3.61332	Reactive groups: 0

Topological Properties
Globularity: 0.0392334	Sterimol/B1: 2.01122	Sterimol/B2: 2.93251	Sterimol/B3: 3.46412
Sterimol/B4: 7.24244	Sterimol/L: 15.2693

Surface and Volume Properties
Accessible surface: 495.24	Positive charged surface: 339.425	Negative charged surface: 150.38	Volume: 260.125
Hydrophobic surface: 447.358	Hydrophilic surface: 47.882

Pharmacophoric Properties
Hydrogen bond donors: 0	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.