MMsINC Database Search


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MMsINC code: MMs01885340

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(C(C(NC)C(=O)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C17H19NO2/c1-18-15(16(19)13-9-5-3-6-10-13)17(20-2)14-11-7-4-8-12-14/h3-12,15,17-18H,1-2H3/t15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7064 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.36727	SlogP: 2.9405	Reactive groups: 0

Topological Properties
Globularity: 0.177775	Sterimol/B1: 2.33151	Sterimol/B2: 2.86959	Sterimol/B3: 4.97407
Sterimol/B4: 7.76653	Sterimol/L: 14.3963

Surface and Volume Properties
Accessible surface: 509.92	Positive charged surface: 344.961	Negative charged surface: 164.959	Volume: 279.25
Hydrophobic surface: 476.112	Hydrophilic surface: 33.808

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.