MMsINC Database Search


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MMsINC code: MMs02353106

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

OCc1ccccc1CCc1ccccc1NC

InChI:

InChI=1/C16H19NO/c1-17-16-9-5-4-7-14(16)11-10-13-6-2-3-8-15(13)12-18/h2-9,17-18H,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1562 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -3.13021	SlogP: 3.27214	Reactive groups: 0

Topological Properties
Globularity: 0.0354704	Sterimol/B1: 2.41012	Sterimol/B2: 2.68257	Sterimol/B3: 2.7683
Sterimol/B4: 7.39927	Sterimol/L: 14.2338

Surface and Volume Properties
Accessible surface: 483.528	Positive charged surface: 309.812	Negative charged surface: 173.716	Volume: 256.875
Hydrophobic surface: 434.025	Hydrophilic surface: 49.503

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

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.