MMsINC Database Search


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MMsINC code: MMs02667421

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

OC(c1c(cccc1CC)CC)c1cccnc1

InChI:

InChI=1/C16H19NO/c1-3-12-7-5-8-13(4-2)15(12)16(18)14-9-6-10-17-11-14/h5-11,16,18H,3-4H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.373 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -3.64394	SlogP: 3.38354	Reactive groups: 0

Topological Properties
Globularity: 0.220621	Sterimol/B1: 2.7839	Sterimol/B2: 3.38506	Sterimol/B3: 3.45504
Sterimol/B4: 7.10268	Sterimol/L: 11.631

Surface and Volume Properties
Accessible surface: 455.324	Positive charged surface: 301.399	Negative charged surface: 153.925	Volume: 255
Hydrophobic surface: 377.644	Hydrophilic surface: 77.68

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.