MMsINC Database Search


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MMsINC code: MMs00439487

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O(CC(O)CNc1nccc(c1)C)c1ccccc1

InChI:

InChI=1/C15H18N2O2/c1-12-7-8-16-15(9-12)17-10-13(18)11-19-14-5-3-2-4-6-14/h2-9,13,18H,10-11H2,1H3,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4251 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.35056	SlogP: 2.24182	Reactive groups: 0

Topological Properties
Globularity: 0.0159182	Sterimol/B1: 2.03523	Sterimol/B2: 2.48113	Sterimol/B3: 3.20835
Sterimol/B4: 6.28409	Sterimol/L: 17.2083

Surface and Volume Properties
Accessible surface: 536.012	Positive charged surface: 352.296	Negative charged surface: 183.716	Volume: 263.625
Hydrophobic surface: 442.792	Hydrophilic surface: 93.22

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.