MMsINC Database Search


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MMsINC code: MMs02405120

Type: Neutral
Formula: C₁₅H₂₂NO₂+

SMILES:

O(CC[N+](C)(C)C)c1cc2c(CC(C)C2=O)cc1

InChI:

InChI=1/C15H22NO2/c1-11-9-12-5-6-13(10-14(12)15(11)17)18-8-7-16(2,3)4/h5-6,10-11H,7-9H2,1-4H3/q+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2094 kcal/mol

Physical Properties
Molecular Weight: 248.346 g/mol	logS: -1.77524	SlogP: 2.14647	Reactive groups: 0

Topological Properties
Globularity: 0.0612792	Sterimol/B1: 2.86744	Sterimol/B2: 3.07981	Sterimol/B3: 4.18119
Sterimol/B4: 5.43008	Sterimol/L: 15.3198

Surface and Volume Properties
Accessible surface: 494.774	Positive charged surface: 387.133	Negative charged surface: 107.641	Volume: 260.125
Hydrophobic surface: 380.219	Hydrophilic surface: 114.555

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