MMsINC Database Search


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MMsINC code: MMs02121998

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C(N)CCO

InChI:

InChI=1/C16H19NO2/c17-16(10-11-18)14-6-8-15(9-7-14)19-12-13-4-2-1-3-5-13/h1-9,16,18H,10-12,17H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9355 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -2.86731	SlogP: 3.0097	Reactive groups: 0

Topological Properties
Globularity: 0.0517734	Sterimol/B1: 3.24155	Sterimol/B2: 3.55565	Sterimol/B3: 4.02862
Sterimol/B4: 4.07167	Sterimol/L: 18.0422

Surface and Volume Properties
Accessible surface: 526.831	Positive charged surface: 330.171	Negative charged surface: 196.661	Volume: 265.375
Hydrophobic surface: 419.434	Hydrophilic surface: 107.397

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.