MMsINC Database Search


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MMsINC code: MMs01230503

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

OC(C(N(C(=O)c1ccccc1)C)C)c1ccccc1

InChI:

InChI=1/C17H19NO2/c1-13(16(19)14-9-5-3-6-10-14)18(2)17(20)15-11-7-4-8-12-15/h3-13,16,19H,1-2H3/t13-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9685 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.31759	SlogP: 2.9762	Reactive groups: 0

Topological Properties
Globularity: 0.0461629	Sterimol/B1: 2.32273	Sterimol/B2: 2.39625	Sterimol/B3: 4.43275
Sterimol/B4: 5.62118	Sterimol/L: 16.445

Surface and Volume Properties
Accessible surface: 508.038	Positive charged surface: 288.107	Negative charged surface: 219.931	Volume: 277.125
Hydrophobic surface: 432.967	Hydrophilic surface: 75.071

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

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.