MMsINC Database Search


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MMsINC code: MMs02825615

Type: Ionized
Formula: C₁₅H₂₂NO₂+

SMILES:

O(C(=O)CC)C1(CC[NH+](CC1)C)c1ccccc1

InChI:

InChI=1/C15H21NO2/c1-3-14(17)18-15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2344 kcal/mol

Physical Properties
Molecular Weight: 248.346 g/mol	logS: -2.40162	SlogP: 1.4551	Reactive groups: 1

Topological Properties
Globularity: 0.21759	Sterimol/B1: 2.4263	Sterimol/B2: 3.24321	Sterimol/B3: 3.95821
Sterimol/B4: 8.61488	Sterimol/L: 12.9459

Surface and Volume Properties
Accessible surface: 494.488	Positive charged surface: 370.935	Negative charged surface: 123.553	Volume: 265.625
Hydrophobic surface: 413.198	Hydrophilic surface: 81.29

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02825614
PUBCHEM-ZINC01850715