MMsINC Database Search


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MMsINC code: MMs02488338

Type: Ionized
Formula: C₁₇H₂₄NO₂+

SMILES:

OC(CC1[NH+](C)C(C=CC1)CC(=O)C)c1ccccc1

InChI:

InChI=1/C17H23NO2/c1-13(19)11-15-9-6-10-16(18(15)2)12-17(20)14-7-4-3-5-8-14/h3-9,15-17,20H,10-12H2,1-2H3/p+1/t15-,16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3366 kcal/mol

Physical Properties
Molecular Weight: 274.384 g/mol	logS: -1.98838	SlogP: 1.3965	Reactive groups: 1

Topological Properties
Globularity: 0.0991759	Sterimol/B1: 2.68497	Sterimol/B2: 2.83242	Sterimol/B3: 5.32815
Sterimol/B4: 6.48469	Sterimol/L: 16.5758

Surface and Volume Properties
Accessible surface: 542.732	Positive charged surface: 368.353	Negative charged surface: 174.379	Volume: 293
Hydrophobic surface: 421.961	Hydrophilic surface: 120.771

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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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Parent related molecule:

MMs02488337
NCID-ZINC05707477